Molecule SMILES: CC1(O)CCNC1=O
Rotational constants A, B, C (GHz): 2.62783, 2.28924, 1.66139
Dipole moment mu (Debye): 3.5984
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 845.8119
Zero-point vibrational energy (Hartree): 0.142881
Internal energy at 0 K (Hartree): -401.052646
Internal energy at 298.15 K (Hartree): -401.044765
Enthalpy at 298.15 K (Hartree): -401.043821
Free energy at 298.15 K (Hartree): -401.084452
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1633.60045479
Atomization energy at 298.15 K (kcal/mol): -1643.763590554
Atomization enthalpy at 298.15 K (kcal/mol): -1653.247134071
Atomization free energy at 298.15 K (kcal/mol): -1519.552576567