Molecule SMILES: CC1(CC=O)CC2NC12
Rotational constants A, B, C (GHz): 3.92626, 0.98165, 0.92659
Dipole moment mu (Debye): 3.369
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1310.6252
Zero-point vibrational energy (Hartree): 0.169507
Internal energy at 0 K (Hartree): -403.111491
Internal energy at 298.15 K (Hartree): -403.10253
Enthalpy at 298.15 K (Hartree): -403.101586
Free energy at 298.15 K (Hartree): -403.145439
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1903.0114037961
Atomization energy at 298.15 K (kcal/mol): -1915.16374309
Atomization enthalpy at 298.15 K (kcal/mol): -1926.425647113
Atomization free energy at 298.15 K (kcal/mol): -1768.065593346