Molecule SMILES: CC12C3C1N1CC3C21
Rotational constants A, B, C (GHz): 5.05654, 2.02963, 1.9799
Dipole moment mu (Debye): 1.65
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 759.4809
Zero-point vibrational energy (Hartree): 0.143871
Internal energy at 0 K (Hartree): -326.634109
Internal energy at 298.15 K (Hartree): -326.62804
Enthalpy at 298.15 K (Hartree): -326.627096
Free energy at 298.15 K (Hartree): -326.663852
Heat capacity at 298.15 K (cal/mol K): 25.049
Atomization energy at 0 K (kcal/mol): -1644.3164259831
Atomization energy at 298.15 K (kcal/mol): -1655.617863073
Atomization enthalpy at 298.15 K (kcal/mol): -1665.10140659
Atomization free energy at 298.15 K (kcal/mol): -1529.4860440371