Molecule SMILES: CCC1N=COC2CC12
Rotational constants A, B, C (GHz): 3.17238, 1.29597, 1.0214
Dipole moment mu (Debye): 1.9143
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1213.9605
Zero-point vibrational energy (Hartree): 0.172283
Internal energy at 0 K (Hartree): -403.150457
Internal energy at 298.15 K (Hartree): -403.142154
Enthalpy at 298.15 K (Hartree): -403.14121
Free energy at 298.15 K (Hartree): -403.183567
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1927.46291949
Atomization energy at 298.15 K (kcal/mol): -1940.0281597061
Atomization enthalpy at 298.15 K (kcal/mol): -1951.290063729
Atomization free energy at 298.15 K (kcal/mol): -1791.991256498