Molecule SMILES: CN1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.97686, 1.71386, 1.69365
Dipole moment mu (Debye): 1.1079
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 867.0728
Zero-point vibrational energy (Hartree): 0.168034
Internal energy at 0 K (Hartree): -327.868841
Internal energy at 298.15 K (Hartree): -327.862434
Enthalpy at 298.15 K (Hartree): -327.86149
Free energy at 298.15 K (Hartree): -327.89888
Heat capacity at 298.15 K (cal/mol K): 26.931
Atomization energy at 0 K (kcal/mol): -1791.270248657
Atomization energy at 298.15 K (kcal/mol): -1804.136693193
Atomization enthalpy at 298.15 K (kcal/mol): -1814.80622872
Atomization free energy at 298.15 K (kcal/mol): -1663.254647603