Molecule SMILES: CCC1CCOC1C=O
Rotational constants A, B, C (GHz): 2.38921, 1.2732, 1.01325
Dipole moment mu (Debye): 3.1912
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1275.0795
Zero-point vibrational energy (Hartree): 0.181873
Internal energy at 0 K (Hartree): -424.24231
Internal energy at 298.15 K (Hartree): -424.232796
Enthalpy at 298.15 K (Hartree): -424.231852
Free energy at 298.15 K (Hartree): -424.277417
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1997.029822248
Atomization energy at 298.15 K (kcal/mol): -2009.7237018091
Atomization enthalpy at 298.15 K (kcal/mol): -2021.578601837
Atomization free energy at 298.15 K (kcal/mol): -1856.1778970901