Molecule SMILES: CC1C2N=COC12CO
Rotational constants A, B, C (GHz): 2.66888, 1.49538, 1.2346
Dipole moment mu (Debye): 1.8819
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1073.464
Zero-point vibrational energy (Hartree): 0.147723
Internal energy at 0 K (Hartree): -439.077463
Internal energy at 298.15 K (Hartree): -439.068933
Enthalpy at 298.15 K (Hartree): -439.067989
Free energy at 298.15 K (Hartree): -439.110727
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1745.3252946951
Atomization energy at 298.15 K (kcal/mol): -1755.9703573711
Atomization enthalpy at 298.15 K (kcal/mol): -1766.046269384
Atomization free energy at 298.15 K (kcal/mol): -1623.065206189