Molecule SMILES: CC1C2C3OC3C1N2C
Rotational constants A, B, C (GHz): 2.92688, 1.70885, 1.38741
Dipole moment mu (Debye): 1.3745
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1009.0029
Zero-point vibrational energy (Hartree): 0.17144
Internal energy at 0 K (Hartree): -403.06983
Internal energy at 298.15 K (Hartree): -403.061914
Enthalpy at 298.15 K (Hartree): -403.06097
Free energy at 298.15 K (Hartree): -403.101868
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1876.8687513471
Atomization energy at 298.15 K (kcal/mol): -1889.676837546
Atomization enthalpy at 298.15 K (kcal/mol): -1900.938741569
Atomization free energy at 298.15 K (kcal/mol): -1740.7243987071