Molecule SMILES: CC1C(=N)OC1(C)C
Rotational constants A, B, C (GHz): 2.79671, 1.85425, 1.47721
Dipole moment mu (Debye): 2.932
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 961.0049
Zero-point vibrational energy (Hartree): 0.163798
Internal energy at 0 K (Hartree): -365.084107
Internal energy at 298.15 K (Hartree): -365.075305
Enthalpy at 298.15 K (Hartree): -365.074361
Free energy at 298.15 K (Hartree): -365.116953
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -1789.675748288
Atomization energy at 298.15 K (kcal/mol): -1801.03868126
Atomization enthalpy at 298.15 K (kcal/mol): -1811.708216787
Atomization free energy at 298.15 K (kcal/mol): -1663.1655413251