Molecule SMILES: CC(=O)CC1C2CN1C2
Rotational constants A, B, C (GHz): 4.27546, 0.92969, 0.86143
Dipole moment mu (Debye): 1.8878
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1408.5107
Zero-point vibrational energy (Hartree): 0.170258
Internal energy at 0 K (Hartree): -403.085292
Internal energy at 298.15 K (Hartree): -403.076473
Enthalpy at 298.15 K (Hartree): -403.075529
Free energy at 298.15 K (Hartree): -403.120704
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1886.571295505
Atomization energy at 298.15 K (kcal/mol): -1898.8127410771
Atomization enthalpy at 298.15 K (kcal/mol): -1910.0746451
Atomization free energy at 298.15 K (kcal/mol): -1752.544158231