Molecule SMILES: OC1CNC=C(C1)C=O
Rotational constants A, B, C (GHz): 2.72428, 1.2042, 0.85865
Dipole moment mu (Debye): 6.7049
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1296.1603
Zero-point vibrational energy (Hartree): 0.148693
Internal energy at 0 K (Hartree): -439.116069
Internal energy at 298.15 K (Hartree): -439.107428
Enthalpy at 298.15 K (Hartree): -439.106484
Free energy at 298.15 K (Hartree): -439.149344
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1769.550907149
Atomization energy at 298.15 K (kcal/mol): -1780.126316326
Atomization enthalpy at 298.15 K (kcal/mol): -1790.202228339
Atomization free energy at 298.15 K (kcal/mol): -1647.297721242