Molecule SMILES: CN1C2C1C1CC2C1O
Rotational constants A, B, C (GHz): 3.78808, 1.26028, 1.18045
Dipole moment mu (Debye): 1.515
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1129.1504
Zero-point vibrational energy (Hartree): 0.172227
Internal energy at 0 K (Hartree): -403.081346
Internal energy at 298.15 K (Hartree): -403.073681
Enthalpy at 298.15 K (Hartree): -403.072737
Free energy at 298.15 K (Hartree): -403.112862
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1884.095144991
Atomization energy at 298.15 K (kcal/mol): -1897.0607359491
Atomization enthalpy at 298.15 K (kcal/mol): -1908.322639972
Atomization free energy at 298.15 K (kcal/mol): -1747.623232653