Molecule SMILES: CCC1C2C1C(O)C2O
Rotational constants A, B, C (GHz): 3.09614, 1.0652, 0.94942
Dipole moment mu (Debye): 1.4256
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1336.3309
Zero-point vibrational energy (Hartree): 0.18208
Internal energy at 0 K (Hartree): -424.19057
Internal energy at 298.15 K (Hartree): -424.181328
Enthalpy at 298.15 K (Hartree): -424.180384
Free energy at 298.15 K (Hartree): -424.224558
Heat capacity at 298.15 K (cal/mol K): 35.424
Atomization energy at 0 K (kcal/mol): -1964.5625065881
Atomization energy at 298.15 K (kcal/mol): -1977.4270685971
Atomization enthalpy at 298.15 K (kcal/mol): -1989.281968625
Atomization free energy at 298.15 K (kcal/mol): -1823.0083988591