Molecule SMILES: C1CC2CC1COC=N2
Rotational constants A, B, C (GHz): 2.33777, 1.98714, 1.52171
Dipole moment mu (Debye): 2.2883
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 964.7323
Zero-point vibrational energy (Hartree): 0.17544
Internal energy at 0 K (Hartree): -403.17054
Internal energy at 298.15 K (Hartree): -403.163258
Enthalpy at 298.15 K (Hartree): -403.162313
Free energy at 298.15 K (Hartree): -403.202434
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1940.0651827371
Atomization energy at 298.15 K (kcal/mol): -1953.2711096421
Atomization enthalpy at 298.15 K (kcal/mol): -1964.532386156
Atomization free energy at 298.15 K (kcal/mol): -1803.8304688011