Molecule SMILES: OC1CN2CC12C1CO1
Rotational constants A, B, C (GHz): 3.12874, 1.24565, 1.1231
Dipole moment mu (Debye): 1.1456
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1137.773
Zero-point vibrational energy (Hartree): 0.147315
Internal energy at 0 K (Hartree): -439.004715
Internal energy at 298.15 K (Hartree): -438.996505
Enthalpy at 298.15 K (Hartree): -438.995561
Free energy at 298.15 K (Hartree): -439.037852
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1699.675269963
Atomization energy at 298.15 K (kcal/mol): -1710.5211355191
Atomization enthalpy at 298.15 K (kcal/mol): -1720.597047532
Atomization free energy at 298.15 K (kcal/mol): -1577.335487814