Molecule SMILES: OCC1CC2C3C1CN23
Rotational constants A, B, C (GHz): 3.86926, 1.21543, 1.13074
Dipole moment mu (Debye): 2.5429
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1135.9266
Zero-point vibrational energy (Hartree): 0.173397
Internal energy at 0 K (Hartree): -403.103457
Internal energy at 298.15 K (Hartree): -403.095814
Enthalpy at 298.15 K (Hartree): -403.09487
Free energy at 298.15 K (Hartree): -403.135542
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1897.9699964901
Atomization energy at 298.15 K (kcal/mol): -1910.9493926461
Atomization enthalpy at 298.15 K (kcal/mol): -1922.211296669
Atomization free energy at 298.15 K (kcal/mol): -1761.8551367731