Molecule SMILES: ON=C1CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.12744, 1.46685, 1.10775
Dipole moment mu (Debye): 2.9054
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1039.2692
Zero-point vibrational energy (Hartree): 0.100378
Internal energy at 0 K (Hartree): -473.774292
Internal energy at 298.15 K (Hartree): -473.766837
Enthalpy at 298.15 K (Hartree): -473.765893
Free energy at 298.15 K (Hartree): -473.806522
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1419.0921507211
Atomization energy at 298.15 K (kcal/mol): -1426.856947087
Atomization enthalpy at 298.15 K (kcal/mol): -1434.56087508
Atomization free energy at 298.15 K (kcal/mol): -1322.669117781