Molecule SMILES: CC1(C)C2OCC12O
Rotational constants A, B, C (GHz): 2.70483, 2.24465, 1.62636
Dipole moment mu (Debye): 1.2204
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 869.586
Zero-point vibrational energy (Hartree): 0.151828
Internal energy at 0 K (Hartree): -384.893086
Internal energy at 298.15 K (Hartree): -384.884856
Enthalpy at 298.15 K (Hartree): -384.883912
Free energy at 298.15 K (Hartree): -384.924871
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1682.079290094
Atomization energy at 298.15 K (kcal/mol): -1692.9126054701
Atomization enthalpy at 298.15 K (kcal/mol): -1702.989144992
Atomization free energy at 298.15 K (kcal/mol): -1561.640860215