Molecule SMILES: CC1CC2C(C1O)N2C
Rotational constants A, B, C (GHz): 2.57303, 1.38364, 1.18304
Dipole moment mu (Debye): 2.2533
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1174.8922
Zero-point vibrational energy (Hartree): 0.194234
Internal energy at 0 K (Hartree): -404.325296
Internal energy at 298.15 K (Hartree): -404.31595
Enthalpy at 298.15 K (Hartree): -404.315006
Free energy at 298.15 K (Hartree): -404.359195
Heat capacity at 298.15 K (cal/mol K): 35.654
Atomization energy at 0 K (kcal/mol): -2036.833345627
Atomization energy at 298.15 K (kcal/mol): -2050.5211994441
Atomization enthalpy at 298.15 K (kcal/mol): -2062.969095477
Atomization free energy at 298.15 K (kcal/mol): -1888.4858254641