Molecule SMILES: CC1C2C(O)CCC12O
Rotational constants A, B, C (GHz): 2.30378, 1.45997, 1.24794
Dipole moment mu (Debye): 1.6169
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1130.2467
Zero-point vibrational energy (Hartree): 0.182214
Internal energy at 0 K (Hartree): -424.219584
Internal energy at 298.15 K (Hartree): -424.210219
Enthalpy at 298.15 K (Hartree): -424.209275
Free energy at 298.15 K (Hartree): -424.25333
Heat capacity at 298.15 K (cal/mol K): 35.901
Atomization energy at 0 K (kcal/mol): -1982.7690527141
Atomization energy at 298.15 K (kcal/mol): -1995.556431116
Atomization enthalpy at 298.15 K (kcal/mol): -2007.411331144
Atomization free energy at 298.15 K (kcal/mol): -1841.063087807