Molecule SMILES: CCC1CC1OC=NC
Rotational constants A, B, C (GHz): 4.10521, 0.66228, 0.62136
Dipole moment mu (Debye): 2.6622
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1918.0552
Zero-point vibrational energy (Hartree): 0.191794
Internal energy at 0 K (Hartree): -404.332165
Internal energy at 298.15 K (Hartree): -404.32164
Enthalpy at 298.15 K (Hartree): -404.320696
Free energy at 298.15 K (Hartree): -404.368848
Heat capacity at 298.15 K (cal/mol K): 37.309
Atomization energy at 0 K (kcal/mol): -2041.143704948
Atomization energy at 298.15 K (kcal/mol): -2054.0917256541
Atomization enthalpy at 298.15 K (kcal/mol): -2066.539621687
Atomization free energy at 298.15 K (kcal/mol): -1894.5431698411