Molecule SMILES: CC1C(C)C2C1OC2=N
Rotational constants A, B, C (GHz): 2.40282, 1.60282, 1.30688
Dipole moment mu (Debye): 2.704
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1078.6819
Zero-point vibrational energy (Hartree): 0.171156
Internal energy at 0 K (Hartree): -403.141255
Internal energy at 298.15 K (Hartree): -403.132658
Enthalpy at 298.15 K (Hartree): -403.131714
Free energy at 298.15 K (Hartree): -403.174406
Heat capacity at 298.15 K (cal/mol K): 32.974
Atomization energy at 0 K (kcal/mol): -1921.6885816721
Atomization energy at 298.15 K (kcal/mol): -1934.0693342421
Atomization enthalpy at 298.15 K (kcal/mol): -1945.331238265
Atomization free energy at 298.15 K (kcal/mol): -1786.242646549