Molecule SMILES: CN=C1OC2CC12CO
Rotational constants A, B, C (GHz): 2.19979, 1.55782, 1.01183
Dipole moment mu (Debye): 2.1558
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1195.85
Zero-point vibrational energy (Hartree): 0.146698
Internal energy at 0 K (Hartree): -439.044423
Internal energy at 298.15 K (Hartree): -439.035462
Enthalpy at 298.15 K (Hartree): -439.034518
Free energy at 298.15 K (Hartree): -439.07858
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1724.592397335
Atomization energy at 298.15 K (kcal/mol): -1734.967003632
Atomization enthalpy at 298.15 K (kcal/mol): -1745.042915645
Atomization free energy at 298.15 K (kcal/mol): -1602.892674366