Molecule SMILES: CC1C2C3CN2C1C3O
Rotational constants A, B, C (GHz): 2.71594, 1.73838, 1.36652
Dipole moment mu (Debye): 2.6751
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1013.742
Zero-point vibrational energy (Hartree): 0.173081
Internal energy at 0 K (Hartree): -403.089561
Internal energy at 298.15 K (Hartree): -403.082047
Enthalpy at 298.15 K (Hartree): -403.081103
Free energy at 298.15 K (Hartree): -403.121055
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1889.250131426
Atomization energy at 298.15 K (kcal/mol): -1902.310476243
Atomization enthalpy at 298.15 K (kcal/mol): -1913.572380266
Atomization free energy at 298.15 K (kcal/mol): -1752.7644138901