Molecule SMILES: COC(=O)C1CCCO1
Rotational constants A, B, C (GHz): 3.94238, 1.00355, 0.92688
Dipole moment mu (Debye): 2.2992
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1332.9433
Zero-point vibrational energy (Hartree): 0.159512
Internal energy at 0 K (Hartree): -460.199632
Internal energy at 298.15 K (Hartree): -460.190446
Enthalpy at 298.15 K (Hartree): -460.189502
Free energy at 298.15 K (Hartree): -460.23539
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1833.9157602971
Atomization energy at 298.15 K (kcal/mol): -1845.037729813
Atomization enthalpy at 298.15 K (kcal/mol): -1855.706637831
Atomization free energy at 298.15 K (kcal/mol): -1706.587281598