Molecule SMILES: CCC1(O)C(C)CC1C
Rotational constants A, B, C (GHz): 1.81419, 1.46809, 1.11483
Dipole moment mu (Debye): 1.286
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1308.0419
Zero-point vibrational energy (Hartree): 0.226834
Internal energy at 0 K (Hartree): -389.494787
Internal energy at 298.15 K (Hartree): -389.484004
Enthalpy at 298.15 K (Hartree): -389.48306
Free energy at 298.15 K (Hartree): -389.529618
Heat capacity at 298.15 K (cal/mol K): 41.311
Atomization energy at 0 K (kcal/mol): -2291.452024976
Atomization energy at 298.15 K (kcal/mol): -2306.9044341011
Atomization enthalpy at 298.15 K (kcal/mol): -2321.131318149
Atomization free energy at 298.15 K (kcal/mol): -2123.941007462