Molecule SMILES: O=C1OC2C3CC3CC12
Rotational constants A, B, C (GHz): 3.11979, 1.58758, 1.41423
Dipole moment mu (Debye): 4.2903
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 957.804
Zero-point vibrational energy (Hartree): 0.1387
Internal energy at 0 K (Hartree): -421.852823
Internal energy at 298.15 K (Hartree): -421.8461
Enthalpy at 298.15 K (Hartree): -421.845156
Free energy at 298.15 K (Hartree): -421.884077
Heat capacity at 298.15 K (cal/mol K): 26.954
Atomization energy at 0 K (kcal/mol): -1753.3084641931
Atomization energy at 298.15 K (kcal/mol): -1764.199510397
Atomization enthalpy at 298.15 K (kcal/mol): -1773.682426405
Atomization free energy at 298.15 K (kcal/mol): -1636.780670402