Molecule SMILES: CC1OC2(C)CCC12O
Rotational constants A, B, C (GHz): 2.11204, 1.58418, 1.45709
Dipole moment mu (Debye): 2.1655
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1089.4562
Zero-point vibrational energy (Hartree): 0.18042
Internal energy at 0 K (Hartree): -424.209052
Internal energy at 298.15 K (Hartree): -424.199691
Enthalpy at 298.15 K (Hartree): -424.198747
Free energy at 298.15 K (Hartree): -424.242586
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1976.1601279261
Atomization energy at 298.15 K (kcal/mol): -1988.9500163641
Atomization enthalpy at 298.15 K (kcal/mol): -2000.804916392
Atomization free energy at 298.15 K (kcal/mol): -1834.321131111