Molecule SMILES: ON=C1C2CC2OC1=O
Rotational constants A, B, C (GHz): 3.02681, 1.55004, 1.10498
Dipole moment mu (Debye): 3.9659
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1033.5607
Zero-point vibrational energy (Hartree): 0.100993
Internal energy at 0 K (Hartree): -473.795273
Internal energy at 298.15 K (Hartree): -473.788022
Enthalpy at 298.15 K (Hartree): -473.787078
Free energy at 298.15 K (Hartree): -473.827131
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1432.2579170501
Atomization energy at 298.15 K (kcal/mol): -1440.1507252521
Atomization enthalpy at 298.15 K (kcal/mol): -1447.854653245
Atomization free energy at 298.15 K (kcal/mol): -1335.6014507621