Molecule SMILES: CC1(C)C2COCC1O2
Rotational constants A, B, C (GHz): 2.56441, 1.65642, 1.49904
Dipole moment mu (Debye): 1.4141
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1018.5717
Zero-point vibrational energy (Hartree): 0.18307
Internal energy at 0 K (Hartree): -424.210911
Internal energy at 298.15 K (Hartree): -424.202632
Enthalpy at 298.15 K (Hartree): -424.201688
Free energy at 298.15 K (Hartree): -424.242973
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1977.3266671571
Atomization energy at 298.15 K (kcal/mol): -1990.7955203331
Atomization enthalpy at 298.15 K (kcal/mol): -2002.650420361
Atomization free energy at 298.15 K (kcal/mol): -1834.5639770941