Molecule SMILES: CC12CC(O)(CC1)C2O
Rotational constants A, B, C (GHz): 2.4002, 1.53384, 1.39948
Dipole moment mu (Debye): 1.2227
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1070.6737
Zero-point vibrational energy (Hartree): 0.182371
Internal energy at 0 K (Hartree): -424.226079
Internal energy at 298.15 K (Hartree): -424.217204
Enthalpy at 298.15 K (Hartree): -424.21626
Free energy at 298.15 K (Hartree): -424.258577
Heat capacity at 298.15 K (cal/mol K): 35.584
Atomization energy at 0 K (kcal/mol): -1986.8447236691
Atomization energy at 298.15 K (kcal/mol): -1999.939581481
Atomization enthalpy at 298.15 K (kcal/mol): -2011.794481509
Atomization free energy at 298.15 K (kcal/mol): -1844.35562753