Molecule SMILES: CCC1(CO1)C1OC1C
Rotational constants A, B, C (GHz): 2.91438, 1.10456, 1.04782
Dipole moment mu (Debye): 2.1756
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1297.587
Zero-point vibrational energy (Hartree): 0.18012
Internal energy at 0 K (Hartree): -424.191924
Internal energy at 298.15 K (Hartree): -424.182183
Enthalpy at 298.15 K (Hartree): -424.181239
Free energy at 298.15 K (Hartree): -424.226831
Heat capacity at 298.15 K (cal/mol K): 35.909
Atomization energy at 0 K (kcal/mol): -1965.412153774
Atomization energy at 298.15 K (kcal/mol): -1977.963588792
Atomization enthalpy at 298.15 K (kcal/mol): -1989.8184888201
Atomization free energy at 298.15 K (kcal/mol): -1824.434726816