Molecule SMILES: CC1C2OCC1N=CO2
Rotational constants A, B, C (GHz): 2.67163, 1.74803, 1.68082
Dipole moment mu (Debye): 1.887
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 922.0662
Zero-point vibrational energy (Hartree): 0.150712
Internal energy at 0 K (Hartree): -439.108687
Internal energy at 298.15 K (Hartree): -439.101559
Enthalpy at 298.15 K (Hartree): -439.100614
Free energy at 298.15 K (Hartree): -439.139953
Heat capacity at 298.15 K (cal/mol K): 28.311
Atomization energy at 0 K (kcal/mol): -1764.918635711
Atomization energy at 298.15 K (kcal/mol): -1776.443466005
Atomization enthalpy at 298.15 K (kcal/mol): -1786.518750509
Atomization free energy at 298.15 K (kcal/mol): -1641.404784223