Molecule SMILES: CC(=O)C1(CCCC1)O
Rotational constants A, B, C (GHz): 2.83286, 1.23971, 1.11467
Dipole moment mu (Debye): 1.9464
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1212.4784
Zero-point vibrational energy (Hartree): 0.181425
Internal energy at 0 K (Hartree): -424.265143
Internal energy at 298.15 K (Hartree): -424.255469
Enthalpy at 298.15 K (Hartree): -424.254525
Free energy at 298.15 K (Hartree): -424.300538
Heat capacity at 298.15 K (cal/mol K): 35.858
Atomization energy at 0 K (kcal/mol): -2011.3577352451
Atomization energy at 298.15 K (kcal/mol): -2023.9512133661
Atomization enthalpy at 298.15 K (kcal/mol): -2035.806113394
Atomization free energy at 298.15 K (kcal/mol): -1870.686532679