Molecule SMILES: C1CC2(C1)C1OC=NC21
Rotational constants A, B, C (GHz): 3.81942, 1.32357, 1.28898
Dipole moment mu (Debye): 1.6303
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1046.0465
Zero-point vibrational energy (Hartree): 0.149518
Internal energy at 0 K (Hartree): -401.929016
Internal energy at 298.15 K (Hartree): -401.921749
Enthalpy at 298.15 K (Hartree): -401.920805
Free energy at 298.15 K (Hartree): -401.961241
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1788.8493189351
Atomization energy at 298.15 K (kcal/mol): -1800.287552987
Atomization enthalpy at 298.15 K (kcal/mol): -1810.363465
Atomization free energy at 298.15 K (kcal/mol): -1666.19327225