Molecule SMILES: CC1C2CC1(C)OC=N2
Rotational constants A, B, C (GHz): 2.44618, 1.87811, 1.37525
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1014.9831
Zero-point vibrational energy (Hartree): 0.171989
Internal energy at 0 K (Hartree): -403.15621
Internal energy at 298.15 K (Hartree): -403.148214
Enthalpy at 298.15 K (Hartree): -403.14727
Free energy at 298.15 K (Hartree): -403.187986
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1931.0729787671
Atomization energy at 298.15 K (kcal/mol): -1943.8308642461
Atomization enthalpy at 298.15 K (kcal/mol): -1955.092768269
Atomization free energy at 298.15 K (kcal/mol): -1794.7642187691