Molecule SMILES: CCC1(CCCO1)C=O
Rotational constants A, B, C (GHz): 2.17299, 1.46733, 1.11849
Dipole moment mu (Debye): 2.2997
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1203.2363
Zero-point vibrational energy (Hartree): 0.181342
Internal energy at 0 K (Hartree): -424.250549
Internal energy at 298.15 K (Hartree): -424.240976
Enthalpy at 298.15 K (Hartree): -424.240031
Free energy at 298.15 K (Hartree): -424.28577
Heat capacity at 298.15 K (cal/mol K): 34.782
Atomization energy at 0 K (kcal/mol): -2002.199868899
Atomization energy at 298.15 K (kcal/mol): -2014.8567254291
Atomization enthalpy at 298.15 K (kcal/mol): -2026.710997948
Atomization free energy at 298.15 K (kcal/mol): -1861.4194797671