Molecule SMILES: CCC1(CO1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.66596, 1.26966, 1.10515
Dipole moment mu (Debye): 1.5318
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1222.6237
Zero-point vibrational energy (Hartree): 0.180134
Internal energy at 0 K (Hartree): -424.191818
Internal energy at 298.15 K (Hartree): -424.182112
Enthalpy at 298.15 K (Hartree): -424.181168
Free energy at 298.15 K (Hartree): -424.226275
Heat capacity at 298.15 K (cal/mol K): 36.812
Atomization energy at 0 K (kcal/mol): -1965.3456378201
Atomization energy at 298.15 K (kcal/mol): -1977.9190356531
Atomization enthalpy at 298.15 K (kcal/mol): -1989.7739356811
Atomization free energy at 298.15 K (kcal/mol): -1824.085831812