Molecule SMILES: C1CC2(C1)C1C3CC1N23
Rotational constants A, B, C (GHz): 4.78546, 1.29207, 1.19412
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1098.1836
Zero-point vibrational energy (Hartree): 0.172216
Internal energy at 0 K (Hartree): -365.903094
Internal energy at 298.15 K (Hartree): -365.895952
Enthalpy at 298.15 K (Hartree): -365.895008
Free energy at 298.15 K (Hartree): -365.934603
Heat capacity at 298.15 K (cal/mol K): 29.307
Atomization energy at 0 K (kcal/mol): -1908.9162634861
Atomization energy at 298.15 K (kcal/mol): -1922.2106691601
Atomization enthalpy at 298.15 K (kcal/mol): -1933.472573183
Atomization free energy at 298.15 K (kcal/mol): -1772.6959822571