Molecule SMILES: CC1C2C1C1OC2C1=O
Rotational constants A, B, C (GHz): 3.20008, 1.43814, 1.24516
Dipole moment mu (Debye): 3.122
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1046.2887
Zero-point vibrational energy (Hartree): 0.136143
Internal energy at 0 K (Hartree): -421.78792
Internal energy at 298.15 K (Hartree): -421.780615
Enthalpy at 298.15 K (Hartree): -421.77967
Free energy at 298.15 K (Hartree): -421.819492
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1712.5812475661
Atomization energy at 298.15 K (kcal/mol): -1723.1070835321
Atomization enthalpy at 298.15 K (kcal/mol): -1732.5893720311
Atomization free energy at 298.15 K (kcal/mol): -1596.2530016371