Molecule SMILES: CC(C)C(=NO)C1CC1
Rotational constants A, B, C (GHz): 1.82593, 1.45651, 0.94785
Dipole moment mu (Debye): 0.6709
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1344.1404
Zero-point vibrational energy (Hartree): 0.192451
Internal energy at 0 K (Hartree): -404.299746
Internal energy at 298.15 K (Hartree): -404.289556
Enthalpy at 298.15 K (Hartree): -404.288612
Free energy at 298.15 K (Hartree): -404.334801
Heat capacity at 298.15 K (cal/mol K): 38.288
Atomization energy at 0 K (kcal/mol): -2020.8004906771
Atomization energy at 298.15 K (kcal/mol): -2033.9587268981
Atomization enthalpy at 298.15 K (kcal/mol): -2046.406622931
Atomization free energy at 298.15 K (kcal/mol): -1873.1783709181