Molecule SMILES: N=C1OC2(CC12)C1CO1
Rotational constants A, B, C (GHz): 4.76632, 1.08, 1.00531
Dipole moment mu (Debye): 2.4705
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1176.0672
Zero-point vibrational energy (Hartree): 0.123875
Internal energy at 0 K (Hartree): -437.827668
Internal energy at 298.15 K (Hartree): -437.820064
Enthalpy at 298.15 K (Hartree): -437.81912
Free energy at 298.15 K (Hartree): -437.860252
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1588.9193039541
Atomization energy at 298.15 K (kcal/mol): -1598.3683344761
Atomization enthalpy at 298.15 K (kcal/mol): -1607.258254479
Atomization free energy at 298.15 K (kcal/mol): -1479.6034711001