Molecule SMILES: ON=C1CCC1NC=O
Rotational constants A, B, C (GHz): 3.18604, 0.94254, 0.78189
Dipole moment mu (Debye): 3.3914
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1424.099
Zero-point vibrational energy (Hartree): 0.135063
Internal energy at 0 K (Hartree): -455.114346
Internal energy at 298.15 K (Hartree): -455.105254
Enthalpy at 298.15 K (Hartree): -455.10431
Free energy at 298.15 K (Hartree): -455.149457
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1619.8655377981
Atomization energy at 298.15 K (kcal/mol): -1629.2687601631
Atomization enthalpy at 298.15 K (kcal/mol): -1638.751676171
Atomization free energy at 298.15 K (kcal/mol): -1505.141832382