Molecule SMILES: CC1CN=C2OC3C1C23
Rotational constants A, B, C (GHz): 2.78865, 1.84978, 1.63049
Dipole moment mu (Debye): 3.5646
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 910.2811
Zero-point vibrational energy (Hartree): 0.148539
Internal energy at 0 K (Hartree): -401.864431
Internal energy at 298.15 K (Hartree): -401.857364
Enthalpy at 298.15 K (Hartree): -401.85642
Free energy at 298.15 K (Hartree): -401.895502
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1748.32165017
Atomization energy at 298.15 K (kcal/mol): -1759.8853860221
Atomization enthalpy at 298.15 K (kcal/mol): -1769.961298035
Atomization free energy at 298.15 K (kcal/mol): -1624.941458099