Molecule SMILES: C1CN1C12CC1N1CC21
Rotational constants A, B, C (GHz): 3.91283, 1.34074, 1.20134
Dipole moment mu (Debye): 1.0919
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1081.4395
Zero-point vibrational energy (Hartree): 0.159745
Internal energy at 0 K (Hartree): -381.938414
Internal energy at 298.15 K (Hartree): -381.930949
Enthalpy at 298.15 K (Hartree): -381.930004
Free energy at 298.15 K (Hartree): -381.970253
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1782.4757100221
Atomization energy at 298.15 K (kcal/mol): -1794.6782500361
Atomization enthalpy at 298.15 K (kcal/mol): -1805.346530545
Atomization free energy at 298.15 K (kcal/mol): -1652.8398807301