Molecule SMILES: CC1CCC2OC=NC12
Rotational constants A, B, C (GHz): 2.61625, 1.75709, 1.26225
Dipole moment mu (Debye): 1.6186
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1046.4831
Zero-point vibrational energy (Hartree): 0.174094
Internal energy at 0 K (Hartree): -403.190526
Internal energy at 298.15 K (Hartree): -403.182892
Enthalpy at 298.15 K (Hartree): -403.181948
Free energy at 298.15 K (Hartree): -403.222659
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1952.606577611
Atomization energy at 298.15 K (kcal/mol): -1965.591621348
Atomization enthalpy at 298.15 K (kcal/mol): -1976.853525371
Atomization free energy at 298.15 K (kcal/mol): -1816.5218383261