Molecule SMILES: CC12CC3N=COC1C23
Rotational constants A, B, C (GHz): 3.41884, 1.64967, 1.371
Dipole moment mu (Debye): 2.3003
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 972.9583
Zero-point vibrational energy (Hartree): 0.149929
Internal energy at 0 K (Hartree): -401.933669
Internal energy at 298.15 K (Hartree): -401.926565
Enthalpy at 298.15 K (Hartree): -401.925621
Free energy at 298.15 K (Hartree): -401.964814
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1791.769118312
Atomization energy at 298.15 K (kcal/mol): -1803.309636331
Atomization enthalpy at 298.15 K (kcal/mol): -1813.385548344
Atomization free energy at 298.15 K (kcal/mol): -1668.435361907