Molecule SMILES: C1CC1CCC(=O)CO
Rotational constants A, B, C (GHz): 5.66843, 0.58324, 0.55666
Dipole moment mu (Debye): 3.0285
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1998.8993
Zero-point vibrational energy (Hartree): 0.180408
Internal energy at 0 K (Hartree): -424.23157
Internal energy at 298.15 K (Hartree): -424.221431
Enthalpy at 298.15 K (Hartree): -424.220487
Free energy at 298.15 K (Hartree): -424.26875
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1990.290375588
Atomization energy at 298.15 K (kcal/mol): -2002.592062024
Atomization enthalpy at 298.15 K (kcal/mol): -2014.446962052
Atomization free energy at 298.15 K (kcal/mol): -1850.739276587