Molecule SMILES: CCC1CC2N=COC12
Rotational constants A, B, C (GHz): 3.25228, 1.2405, 1.10103
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1187.9812
Zero-point vibrational energy (Hartree): 0.172656
Internal energy at 0 K (Hartree): -403.158297
Internal energy at 298.15 K (Hartree): -403.150145
Enthalpy at 298.15 K (Hartree): -403.149201
Free energy at 298.15 K (Hartree): -403.191739
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1932.38259005
Atomization energy at 298.15 K (kcal/mol): -1945.0425841251
Atomization enthalpy at 298.15 K (kcal/mol): -1956.304488148
Atomization free energy at 298.15 K (kcal/mol): -1797.119260046