Molecule SMILES: CC1C2OC1C1(C)NC21
Rotational constants A, B, C (GHz): 3.34258, 1.42174, 1.32613
Dipole moment mu (Debye): 1.4872
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1070.257
Zero-point vibrational energy (Hartree): 0.17164
Internal energy at 0 K (Hartree): -403.087918
Internal energy at 298.15 K (Hartree): -403.080054
Enthalpy at 298.15 K (Hartree): -403.07911
Free energy at 298.15 K (Hartree): -403.119655
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1888.2191341391
Atomization energy at 298.15 K (kcal/mol): -1901.0598508061
Atomization enthalpy at 298.15 K (kcal/mol): -1912.321754829
Atomization free energy at 298.15 K (kcal/mol): -1751.8859012901