Molecule SMILES: N=C1OC2C3CCC3C12
Rotational constants A, B, C (GHz): 2.98097, 1.6613, 1.50808
Dipole moment mu (Debye): 2.6161
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 949.9357
Zero-point vibrational energy (Hartree): 0.149888
Internal energy at 0 K (Hartree): -401.910859
Internal energy at 298.15 K (Hartree): -401.903966
Enthalpy at 298.15 K (Hartree): -401.903022
Free energy at 298.15 K (Hartree): -401.942247
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1777.455638022
Atomization energy at 298.15 K (kcal/mol): -1789.12856044
Atomization enthalpy at 298.15 K (kcal/mol): -1799.204472453
Atomization free energy at 298.15 K (kcal/mol): -1654.274366304