Molecule SMILES: ON=C1CCC(O)C1
Rotational constants A, B, C (GHz): 5.46529, 1.19935, 1.02149
Dipole moment mu (Debye): 0.9769
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1108.2604
Zero-point vibrational energy (Hartree): 0.14201
Internal energy at 0 K (Hartree): -400.97268
Internal energy at 298.15 K (Hartree): -400.964706
Enthalpy at 298.15 K (Hartree): -400.963761
Free energy at 298.15 K (Hartree): -401.005024
Heat capacity at 298.15 K (cal/mol K): 30.081
Atomization energy at 0 K (kcal/mol): -1583.4210700961
Atomization energy at 298.15 K (kcal/mol): -1593.525847523
Atomization enthalpy at 298.15 K (kcal/mol): -1603.008763531
Atomization free energy at 298.15 K (kcal/mol): -1469.710791715