Molecule SMILES: CC1CC2(C)OC=NC12
Rotational constants A, B, C (GHz): 2.51784, 1.71093, 1.28061
Dipole moment mu (Debye): 1.7214
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1066.5988
Zero-point vibrational energy (Hartree): 0.171555
Internal energy at 0 K (Hartree): -403.167491
Internal energy at 298.15 K (Hartree): -403.159198
Enthalpy at 298.15 K (Hartree): -403.158254
Free energy at 298.15 K (Hartree): -403.200094
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1938.1519077961
Atomization energy at 298.15 K (kcal/mol): -1950.7234231021
Atomization enthalpy at 298.15 K (kcal/mol): -1961.985327125
Atomization free energy at 298.15 K (kcal/mol): -1802.362097741