Molecule SMILES: CC1(C)CC1COC=O
Rotational constants A, B, C (GHz): 4.07329, 0.72014, 0.7015
Dipole moment mu (Debye): 4.4417
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1684.8577
Zero-point vibrational energy (Hartree): 0.18006
Internal energy at 0 K (Hartree): -424.242518
Internal energy at 298.15 K (Hartree): -424.232331
Enthalpy at 298.15 K (Hartree): -424.231387
Free energy at 298.15 K (Hartree): -424.2785
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1997.1603441201
Atomization energy at 298.15 K (kcal/mol): -2009.4319101241
Atomization enthalpy at 298.15 K (kcal/mol): -2021.286810152
Atomization free energy at 298.15 K (kcal/mol): -1856.8574893371