Molecule SMILES: COCC1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.99873, 0.94611, 0.9004
Dipole moment mu (Debye): 2.1011
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1472.7297
Zero-point vibrational energy (Hartree): 0.203423
Internal energy at 0 K (Hartree): -425.403594
Internal energy at 298.15 K (Hartree): -425.392913
Enthalpy at 298.15 K (Hartree): -425.391969
Free energy at 298.15 K (Hartree): -425.43894
Heat capacity at 298.15 K (cal/mol K): 39.433
Atomization energy at 0 K (kcal/mol): -2097.8943638901
Atomization energy at 298.15 K (kcal/mol): -2111.6330459361
Atomization enthalpy at 298.15 K (kcal/mol): -2124.673937974
Atomization free energy at 298.15 K (kcal/mol): -1943.8214516111