Molecule SMILES: CC1=C(C)C(=O)N2CC12
Rotational constants A, B, C (GHz): 2.18829, 1.92185, 1.10915
Dipole moment mu (Debye): 4.6429
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1103.5454
Zero-point vibrational energy (Hartree): 0.147055
Internal energy at 0 K (Hartree): -401.977147
Internal energy at 298.15 K (Hartree): -401.968431
Enthalpy at 298.15 K (Hartree): -401.967487
Free energy at 298.15 K (Hartree): -402.010788
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1819.0519546141
Atomization energy at 298.15 K (kcal/mol): -1829.5809281251
Atomization enthalpy at 298.15 K (kcal/mol): -1839.656840138
Atomization free energy at 298.15 K (kcal/mol): -1697.2844606731