Molecule SMILES: N=COCC12CC1CC2
Rotational constants A, B, C (GHz): 4.88027, 0.7776, 0.74215
Dipole moment mu (Debye): 3.5307
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1578.1135
Zero-point vibrational energy (Hartree): 0.170829
Internal energy at 0 K (Hartree): -403.11412
Internal energy at 298.15 K (Hartree): -403.105067
Enthalpy at 298.15 K (Hartree): -403.104122
Free energy at 298.15 K (Hartree): -403.149866
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1904.661124957
Atomization energy at 298.15 K (kcal/mol): -1916.755733423
Atomization enthalpy at 298.15 K (kcal/mol): -1928.017009937
Atomization free energy at 298.15 K (kcal/mol): -1770.843575689