Molecule SMILES: OC1CCC2C1C1CN21
Rotational constants A, B, C (GHz): 2.88219, 1.52329, 1.20917
Dipole moment mu (Debye): 2.2843
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1074.1011
Zero-point vibrational energy (Hartree): 0.173373
Internal energy at 0 K (Hartree): -403.102384
Internal energy at 298.15 K (Hartree): -403.094873
Enthalpy at 298.15 K (Hartree): -403.093929
Free energy at 298.15 K (Hartree): -403.134129
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1897.296679333
Atomization energy at 298.15 K (kcal/mol): -1910.358906677
Atomization enthalpy at 298.15 K (kcal/mol): -1921.6208107
Atomization free energy at 298.15 K (kcal/mol): -1760.968466556