Molecule SMILES: CN=C1CC2(CC2O)O1
Rotational constants A, B, C (GHz): 4.56075, 0.89875, 0.85458
Dipole moment mu (Debye): 3.1154
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1403.1001
Zero-point vibrational energy (Hartree): 0.145461
Internal energy at 0 K (Hartree): -439.054308
Internal energy at 298.15 K (Hartree): -439.045126
Enthalpy at 298.15 K (Hartree): -439.044182
Free energy at 298.15 K (Hartree): -439.08868
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1730.7953238001
Atomization energy at 298.15 K (kcal/mol): -1741.0312506081
Atomization enthalpy at 298.15 K (kcal/mol): -1751.107162621
Atomization free energy at 298.15 K (kcal/mol): -1609.2305152661