Molecule SMILES: NC(=O)C1OC2CC1C2
Rotational constants A, B, C (GHz): 3.44778, 1.35917, 1.2155
Dipole moment mu (Debye): 2.9873
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1059.6551
Zero-point vibrational energy (Hartree): 0.149706
Internal energy at 0 K (Hartree): -439.09953
Internal energy at 298.15 K (Hartree): -439.09195
Enthalpy at 298.15 K (Hartree): -439.091006
Free energy at 298.15 K (Hartree): -439.131747
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1759.172535798
Atomization energy at 298.15 K (kcal/mol): -1770.413732024
Atomization enthalpy at 298.15 K (kcal/mol): -1780.489644037
Atomization free energy at 298.15 K (kcal/mol): -1636.255445369