Molecule SMILES: COC=NC1CC1(C)C
Rotational constants A, B, C (GHz): 4.07444, 0.67737, 0.66042
Dipole moment mu (Debye): 2.7185
Isotropic polarizability alpha (Bohr^3): 91.8
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1843.0912
Zero-point vibrational energy (Hartree): 0.190869
Internal energy at 0 K (Hartree): -404.337792
Internal energy at 298.15 K (Hartree): -404.326969
Enthalpy at 298.15 K (Hartree): -404.326025
Free energy at 298.15 K (Hartree): -404.374438
Heat capacity at 298.15 K (cal/mol K): 38.508
Atomization energy at 0 K (kcal/mol): -2044.674698091
Atomization energy at 298.15 K (kcal/mol): -2057.435721115
Atomization enthalpy at 298.15 K (kcal/mol): -2069.883617148
Atomization free energy at 298.15 K (kcal/mol): -1898.050945151