Molecule SMILES: C1CC1C(=O)CCCO
Rotational constants A, B, C (GHz): 5.95097, 0.5778, 0.5548
Dipole moment mu (Debye): 3.8042
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 2013.3048
Zero-point vibrational energy (Hartree): 0.180621
Internal energy at 0 K (Hartree): -424.232301
Internal energy at 298.15 K (Hartree): -424.22198
Enthalpy at 298.15 K (Hartree): -424.221036
Free energy at 298.15 K (Hartree): -424.269073
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -1990.7490846671
Atomization energy at 298.15 K (kcal/mol): -2002.9365644651
Atomization enthalpy at 298.15 K (kcal/mol): -2014.791464493
Atomization free energy at 298.15 K (kcal/mol): -1850.941961994