Molecule SMILES: CCC12CN1C1CC2C1
Rotational constants A, B, C (GHz): 2.82361, 1.61118, 1.31581
Dipole moment mu (Debye): 1.4136
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1077.4239
Zero-point vibrational energy (Hartree): 0.19678
Internal energy at 0 K (Hartree): -367.160806
Internal energy at 298.15 K (Hartree): -367.153112
Enthalpy at 298.15 K (Hartree): -367.152168
Free energy at 298.15 K (Hartree): -367.192792
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -2070.29024298
Atomization energy at 298.15 K (kcal/mol): -2085.0153691741
Atomization enthalpy at 298.15 K (kcal/mol): -2097.463265207
Atomization free energy at 298.15 K (kcal/mol): -1920.998321772