Molecule SMILES: C1CC23N=COC2CC13
Rotational constants A, B, C (GHz): 3.29535, 1.7259, 1.37529
Dipole moment mu (Debye): 1.4927
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 957.0092
Zero-point vibrational energy (Hartree): 0.150301
Internal energy at 0 K (Hartree): -401.938629
Internal energy at 298.15 K (Hartree): -401.931866
Enthalpy at 298.15 K (Hartree): -401.930922
Free energy at 298.15 K (Hartree): -401.969739
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1794.881562952
Atomization energy at 298.15 K (kcal/mol): -1806.6360615401
Atomization enthalpy at 298.15 K (kcal/mol): -1816.711973553
Atomization free energy at 298.15 K (kcal/mol): -1671.525843732