Molecule SMILES: N=C1OC2CC2C11CO1
Rotational constants A, B, C (GHz): 2.58345, 1.89262, 1.29291
Dipole moment mu (Debye): 3.4102
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 969.6189
Zero-point vibrational energy (Hartree): 0.12494
Internal energy at 0 K (Hartree): -437.859214
Internal energy at 298.15 K (Hartree): -437.852086
Enthalpy at 298.15 K (Hartree): -437.851142
Free energy at 298.15 K (Hartree): -437.890834
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1608.7147028681
Atomization energy at 298.15 K (kcal/mol): -1618.4624276741
Atomization enthalpy at 298.15 K (kcal/mol): -1627.352347677
Atomization free energy at 298.15 K (kcal/mol): -1498.793951338