Molecule SMILES: CC1CC1C1=NC=CO1
Rotational constants A, B, C (GHz): 3.70511, 1.14227, 1.05627
Dipole moment mu (Debye): 1.0564
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1200.87
Zero-point vibrational energy (Hartree): 0.149001
Internal energy at 0 K (Hartree): -401.976282
Internal energy at 298.15 K (Hartree): -401.968324
Enthalpy at 298.15 K (Hartree): -401.96738
Free energy at 298.15 K (Hartree): -402.009334
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1818.5091593291
Atomization energy at 298.15 K (kcal/mol): -1829.5137846621
Atomization enthalpy at 298.15 K (kcal/mol): -1839.589696675
Atomization free energy at 298.15 K (kcal/mol): -1696.3720625871