Molecule SMILES: COC(CC1CC1)C=O
Rotational constants A, B, C (GHz): 2.41852, 1.00726, 0.75533
Dipole moment mu (Debye): 2.0324
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1533.255
Zero-point vibrational energy (Hartree): 0.179524
Internal energy at 0 K (Hartree): -424.207676
Internal energy at 298.15 K (Hartree): -424.19735
Enthalpy at 298.15 K (Hartree): -424.196406
Free energy at 298.15 K (Hartree): -424.24452
Heat capacity at 298.15 K (cal/mol K): 36.157
Atomization energy at 0 K (kcal/mol): -1975.2966755421
Atomization energy at 298.15 K (kcal/mol): -1987.481017795
Atomization enthalpy at 298.15 K (kcal/mol): -1999.335917823
Atomization free energy at 298.15 K (kcal/mol): -1835.5347335171