Molecule SMILES: OC1CN2C1=COC2=O
Rotational constants A, B, C (GHz): 3.71977, 1.32927, 1.04524
Dipole moment mu (Debye): 3.8859
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1070.404
Zero-point vibrational energy (Hartree): 0.101887
Internal energy at 0 K (Hartree): -473.824644
Internal energy at 298.15 K (Hartree): -473.817361
Enthalpy at 298.15 K (Hartree): -473.816417
Free energy at 298.15 K (Hartree): -473.856841
Heat capacity at 298.15 K (cal/mol K): 27.135
Atomization energy at 0 K (kcal/mol): -1450.688483889
Atomization energy at 298.15 K (kcal/mol): -1458.561211803
Atomization enthalpy at 298.15 K (kcal/mol): -1466.265139796
Atomization free energy at 298.15 K (kcal/mol): -1354.244743152