Molecule SMILES: OC1C2CC1(N2)C1CO1
Rotational constants A, B, C (GHz): 2.78308, 1.48894, 1.21226
Dipole moment mu (Debye): 1.3792
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1061.7112
Zero-point vibrational energy (Hartree): 0.147858
Internal energy at 0 K (Hartree): -438.981709
Internal energy at 298.15 K (Hartree): -438.973762
Enthalpy at 298.15 K (Hartree): -438.972818
Free energy at 298.15 K (Hartree): -439.01481
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1685.2387979091
Atomization energy at 298.15 K (kcal/mol): -1696.2496983321
Atomization enthalpy at 298.15 K (kcal/mol): -1706.325610345
Atomization free energy at 298.15 K (kcal/mol): -1562.8764254361