Molecule SMILES: COC(C=O)C1(C)CC1
Rotational constants A, B, C (GHz): 1.97925, 1.34793, 1.04913
Dipole moment mu (Debye): 1.8134
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1282.3735
Zero-point vibrational energy (Hartree): 0.178833
Internal energy at 0 K (Hartree): -424.210423
Internal energy at 298.15 K (Hartree): -424.199992
Enthalpy at 298.15 K (Hartree): -424.199048
Free energy at 298.15 K (Hartree): -424.246348
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -1977.020442765
Atomization energy at 298.15 K (kcal/mol): -1989.138896573
Atomization enthalpy at 298.15 K (kcal/mol): -2000.993796601
Atomization free energy at 298.15 K (kcal/mol): -1836.6818199691