Molecule SMILES: CC1(CC=O)CCCO1
Rotational constants A, B, C (GHz): 3.04903, 1.04146, 0.99253
Dipole moment mu (Debye): 3.8812
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1309.7446
Zero-point vibrational energy (Hartree): 0.181132
Internal energy at 0 K (Hartree): -424.250774
Internal energy at 298.15 K (Hartree): -424.241263
Enthalpy at 298.15 K (Hartree): -424.240319
Free energy at 298.15 K (Hartree): -424.286035
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -2002.341058424
Atomization energy at 298.15 K (kcal/mol): -2015.036820512
Atomization enthalpy at 298.15 K (kcal/mol): -2026.89172054
Atomization free energy at 298.15 K (kcal/mol): -1861.5857696521