Molecule SMILES: CCC1CC1N=COC
Rotational constants A, B, C (GHz): 4.14658, 0.63349, 0.57971
Dipole moment mu (Debye): 2.79
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 2005.3766
Zero-point vibrational energy (Hartree): 0.191765
Internal energy at 0 K (Hartree): -404.333301
Internal energy at 298.15 K (Hartree): -404.322597
Enthalpy at 298.15 K (Hartree): -404.321653
Free energy at 298.15 K (Hartree): -404.370479
Heat capacity at 298.15 K (cal/mol K): 37.439
Atomization energy at 0 K (kcal/mol): -2041.856555172
Atomization energy at 298.15 K (kcal/mol): -2054.692251767
Atomization enthalpy at 298.15 K (kcal/mol): -2067.1401478
Atomization free energy at 298.15 K (kcal/mol): -1895.5666370201