Molecule SMILES: N=COCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.85085, 0.81016, 0.78538
Dipole moment mu (Debye): 3.2109
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1514.7028
Zero-point vibrational energy (Hartree): 0.171478
Internal energy at 0 K (Hartree): -403.093717
Internal energy at 298.15 K (Hartree): -403.085064
Enthalpy at 298.15 K (Hartree): -403.084119
Free energy at 298.15 K (Hartree): -403.129153
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1891.8580588301
Atomization energy at 298.15 K (kcal/mol): -1904.203670896
Atomization enthalpy at 298.15 K (kcal/mol): -1915.46494741
Atomization free energy at 298.15 K (kcal/mol): -1757.845981772