Molecule SMILES: OC1CN2CC2C11CN1
Rotational constants A, B, C (GHz): 2.45247, 1.72771, 1.38817
Dipole moment mu (Debye): 2.6687
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1006.2742
Zero-point vibrational energy (Hartree): 0.161086
Internal energy at 0 K (Hartree): -419.150847
Internal energy at 298.15 K (Hartree): -419.143096
Enthalpy at 298.15 K (Hartree): -419.142152
Free energy at 298.15 K (Hartree): -419.182736
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1779.103476656
Atomization energy at 298.15 K (kcal/mol): -1791.125921587
Atomization enthalpy at 298.15 K (kcal/mol): -1801.794829605
Atomization free energy at 298.15 K (kcal/mol): -1649.242999142