Molecule SMILES: CC1(CCC1)N=COC
Rotational constants A, B, C (GHz): 3.54986, 0.81691, 0.76865
Dipole moment mu (Debye): 2.732
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1615.6842
Zero-point vibrational energy (Hartree): 0.192172
Internal energy at 0 K (Hartree): -404.335444
Internal energy at 298.15 K (Hartree): -404.325213
Enthalpy at 298.15 K (Hartree): -404.324269
Free energy at 298.15 K (Hartree): -404.371673
Heat capacity at 298.15 K (cal/mol K): 36.921
Atomization energy at 0 K (kcal/mol): -2043.201306959
Atomization energy at 298.15 K (kcal/mol): -2056.333815311
Atomization enthalpy at 298.15 K (kcal/mol): -2068.781711344
Atomization free energy at 298.15 K (kcal/mol): -1896.315882766