Molecule SMILES: CC1(CN1)C1NCC1=O
Rotational constants A, B, C (GHz): 2.778, 1.247, 1.10537
Dipole moment mu (Debye): 1.4691
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1183.7373
Zero-point vibrational energy (Hartree): 0.158784
Internal energy at 0 K (Hartree): -419.172368
Internal energy at 298.15 K (Hartree): -419.163515
Enthalpy at 298.15 K (Hartree): -419.162571
Free energy at 298.15 K (Hartree): -419.206328
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1792.608097845
Atomization energy at 298.15 K (kcal/mol): -1803.9390278581
Atomization enthalpy at 298.15 K (kcal/mol): -1814.607935876
Atomization free energy at 298.15 K (kcal/mol): -1664.04719147