Molecule SMILES: OC1CNC11C2CC1O2
Rotational constants A, B, C (GHz): 3.10183, 1.50389, 1.23018
Dipole moment mu (Debye): 1.2822
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1037.7867
Zero-point vibrational energy (Hartree): 0.147877
Internal energy at 0 K (Hartree): -438.977052
Internal energy at 298.15 K (Hartree): -438.969378
Enthalpy at 298.15 K (Hartree): -438.968434
Free energy at 298.15 K (Hartree): -439.009271
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1682.3164884961
Atomization energy at 298.15 K (kcal/mol): -1693.498698876
Atomization enthalpy at 298.15 K (kcal/mol): -1703.574610889
Atomization free energy at 298.15 K (kcal/mol): -1559.4006530851