Molecule SMILES: OCC1C2CC1(CO)C2
Rotational constants A, B, C (GHz): 3.05228, 1.03922, 0.90406
Dipole moment mu (Debye): 1.1974
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1351.1953
Zero-point vibrational energy (Hartree): 0.182438
Internal energy at 0 K (Hartree): -424.159213
Internal energy at 298.15 K (Hartree): -424.149953
Enthalpy at 298.15 K (Hartree): -424.149009
Free energy at 298.15 K (Hartree): -424.193605
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1944.8857068751
Atomization energy at 298.15 K (kcal/mol): -1957.738973722
Atomization enthalpy at 298.15 K (kcal/mol): -1969.59387375
Atomization free energy at 298.15 K (kcal/mol): -1803.585112782