Molecule SMILES: CC1OC(C=O)C11CO1
Rotational constants A, B, C (GHz): 2.148, 1.57061, 1.2039
Dipole moment mu (Debye): 2.2602
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1089.8227
Zero-point vibrational energy (Hartree): 0.132792
Internal energy at 0 K (Hartree): -458.924092
Internal energy at 298.15 K (Hartree): -458.915296
Enthalpy at 298.15 K (Hartree): -458.914352
Free energy at 298.15 K (Hartree): -458.95832
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1661.3545503511
Atomization energy at 298.15 K (kcal/mol): -1670.944142889
Atomization enthalpy at 298.15 K (kcal/mol): -1680.427058897
Atomization free energy at 298.15 K (kcal/mol): -1546.436944654