Molecule SMILES: CC1(CCCC1O)C=O
Rotational constants A, B, C (GHz): 1.99711, 1.52608, 1.19607
Dipole moment mu (Debye): 2.9954
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1161.1153
Zero-point vibrational energy (Hartree): 0.181782
Internal energy at 0 K (Hartree): -424.251946
Internal energy at 298.15 K (Hartree): -424.242494
Enthalpy at 298.15 K (Hartree): -424.24155
Free energy at 298.15 K (Hartree): -424.286599
Heat capacity at 298.15 K (cal/mol K): 35.546
Atomization energy at 0 K (kcal/mol): -2003.076498972
Atomization energy at 298.15 K (kcal/mol): -2015.8092840911
Atomization enthalpy at 298.15 K (kcal/mol): -2027.6641841191
Atomization free energy at 298.15 K (kcal/mol): -1861.9396847281