Molecule SMILES: COC1C2CC1(C)N2C
Rotational constants A, B, C (GHz): 3.01992, 1.2094, 1.03406
Dipole moment mu (Debye): 0.6412
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1281.5484
Zero-point vibrational energy (Hartree): 0.192268
Internal energy at 0 K (Hartree): -404.266287
Internal energy at 298.15 K (Hartree): -404.256634
Enthalpy at 298.15 K (Hartree): -404.25569
Free energy at 298.15 K (Hartree): -404.30046
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -1999.804667046
Atomization energy at 298.15 K (kcal/mol): -2013.2998756001
Atomization enthalpy at 298.15 K (kcal/mol): -2025.747771633
Atomization free energy at 298.15 K (kcal/mol): -1851.629084349