Molecule SMILES: NC(=O)C12C3CC1CN23
Rotational constants A, B, C (GHz): 3.30667, 1.40474, 1.27821
Dipole moment mu (Debye): 2.3543
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1032.5443
Zero-point vibrational energy (Hartree): 0.137715
Internal energy at 0 K (Hartree): -417.97584
Internal energy at 298.15 K (Hartree): -417.968271
Enthalpy at 298.15 K (Hartree): -417.967326
Free energy at 298.15 K (Hartree): -418.008175
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1669.627629007
Atomization energy at 298.15 K (kcal/mol): -1679.987175088
Atomization enthalpy at 298.15 K (kcal/mol): -1689.469463587
Atomization free energy at 298.15 K (kcal/mol): -1553.417982279