Molecule SMILES: C1C2CC1N=COC2
Rotational constants A, B, C (GHz): 3.09633, 2.65007, 1.86403
Dipole moment mu (Debye): 2.4492
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 760.497
Zero-point vibrational energy (Hartree): 0.145321
Internal energy at 0 K (Hartree): -363.855633
Internal energy at 298.15 K (Hartree): -363.84921
Enthalpy at 298.15 K (Hartree): -363.848266
Free energy at 298.15 K (Hartree): -363.886288
Heat capacity at 298.15 K (cal/mol K): 25.18
Atomization energy at 0 K (kcal/mol): -1646.648876936
Atomization energy at 298.15 K (kcal/mol): -1657.7275483311
Atomization enthalpy at 298.15 K (kcal/mol): -1667.211091848
Atomization free energy at 298.15 K (kcal/mol): -1532.134759526