Molecule SMILES: CCC1OCCC1C=O
Rotational constants A, B, C (GHz): 1.8979, 1.48119, 0.90584
Dipole moment mu (Debye): 2.3594
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1329.656
Zero-point vibrational energy (Hartree): 0.182015
Internal energy at 0 K (Hartree): -424.247464
Internal energy at 298.15 K (Hartree): -424.237977
Enthalpy at 298.15 K (Hartree): -424.237033
Free energy at 298.15 K (Hartree): -424.282868
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -2000.2640036341
Atomization energy at 298.15 K (kcal/mol): -2012.974825938
Atomization enthalpy at 298.15 K (kcal/mol): -2024.829725966
Atomization free energy at 298.15 K (kcal/mol): -1859.598448649