Molecule SMILES: CCC1N=COC1C
Rotational constants A, B, C (GHz): 3.31114, 1.6878, 1.22957
Dipole moment mu (Debye): 1.6637
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1026.5825
Zero-point vibrational energy (Hartree): 0.166012
Internal energy at 0 K (Hartree): -365.08891
Internal energy at 298.15 K (Hartree): -365.080585
Enthalpy at 298.15 K (Hartree): -365.07964
Free energy at 298.15 K (Hartree): -365.122432
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1792.689674015
Atomization energy at 298.15 K (kcal/mol): -1804.35192878
Atomization enthalpy at 298.15 K (kcal/mol): -1815.020836798
Atomization free energy at 298.15 K (kcal/mol): -1666.603663136