Molecule SMILES: C1CC11C2C3CN1C23
Rotational constants A, B, C (GHz): 4.66198, 2.06164, 1.88578
Dipole moment mu (Debye): 1.6129
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 768.2872
Zero-point vibrational energy (Hartree): 0.143551
Internal energy at 0 K (Hartree): -326.627682
Internal energy at 298.15 K (Hartree): -326.621596
Enthalpy at 298.15 K (Hartree): -326.620652
Free energy at 298.15 K (Hartree): -326.657437
Heat capacity at 298.15 K (cal/mol K): 25.486
Atomization energy at 0 K (kcal/mol): -1640.28342564
Atomization energy at 298.15 K (kcal/mol): -1651.5741950771
Atomization enthalpy at 298.15 K (kcal/mol): -1661.057738594
Atomization free energy at 298.15 K (kcal/mol): -1525.4605738021