Molecule SMILES: CC1(O)C2(C)CCC12O
Rotational constants A, B, C (GHz): 1.84307, 1.60949, 1.60319
Dipole moment mu (Debye): 1.9468
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1081.2243
Zero-point vibrational energy (Hartree): 0.180204
Internal energy at 0 K (Hartree): -424.199366
Internal energy at 298.15 K (Hartree): -424.189675
Enthalpy at 298.15 K (Hartree): -424.188731
Free energy at 298.15 K (Hartree): -424.232732
Heat capacity at 298.15 K (cal/mol K): 37.682
Atomization energy at 0 K (kcal/mol): -1970.0820757521
Atomization energy at 298.15 K (kcal/mol): -1982.6648862201
Atomization enthalpy at 298.15 K (kcal/mol): -1994.519786248
Atomization free energy at 298.15 K (kcal/mol): -1828.137657425