Molecule SMILES: N=CN1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 3.02307, 1.227, 0.99443
Dipole moment mu (Debye): 1.0212
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1163.7755
Zero-point vibrational energy (Hartree): 0.109802
Internal energy at 0 K (Hartree): -453.925747
Internal energy at 298.15 K (Hartree): -453.916845
Enthalpy at 298.15 K (Hartree): -453.915901
Free energy at 298.15 K (Hartree): -453.959881
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1501.860587821
Atomization energy at 298.15 K (kcal/mol): -1509.6059314081
Atomization enthalpy at 298.15 K (kcal/mol): -1517.902855406
Atomization free energy at 298.15 K (kcal/mol): -1399.894767884