Molecule SMILES: CC1CCC1COC=O
Rotational constants A, B, C (GHz): 3.6312, 0.79494, 0.72406
Dipole moment mu (Debye): 4.2744
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1605.5017
Zero-point vibrational energy (Hartree): 0.181518
Internal energy at 0 K (Hartree): -424.240314
Internal energy at 298.15 K (Hartree): -424.230615
Enthalpy at 298.15 K (Hartree): -424.229671
Free energy at 298.15 K (Hartree): -424.276406
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -1995.7773142841
Atomization energy at 298.15 K (kcal/mol): -2008.3551046801
Atomization enthalpy at 298.15 K (kcal/mol): -2020.210004708
Atomization free energy at 298.15 K (kcal/mol): -1855.5434854911