Molecule SMILES: CC1(CO)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.53737, 1.2814, 1.12273
Dipole moment mu (Debye): 2.6117
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1120.6191
Zero-point vibrational energy (Hartree): 0.157727
Internal energy at 0 K (Hartree): -422.920404
Internal energy at 298.15 K (Hartree): -422.91216
Enthalpy at 298.15 K (Hartree): -422.911216
Free energy at 298.15 K (Hartree): -422.953011
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1795.3735300081
Atomization energy at 298.15 K (kcal/mol): -1807.087240511
Atomization enthalpy at 298.15 K (kcal/mol): -1817.7561485291
Atomization free energy at 298.15 K (kcal/mol): -1666.323794122