Molecule SMILES: C1CC2(CO1)COC=N2
Rotational constants A, B, C (GHz): 3.83877, 1.23777, 1.20281
Dipole moment mu (Debye): 1.1093
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1081.1275
Zero-point vibrational energy (Hartree): 0.150383
Internal energy at 0 K (Hartree): -439.100669
Internal energy at 298.15 K (Hartree): -439.093117
Enthalpy at 298.15 K (Hartree): -439.092173
Free energy at 298.15 K (Hartree): -439.13397
Heat capacity at 298.15 K (cal/mol K): 28.138
Atomization energy at 0 K (kcal/mol): -1759.8872685491
Atomization energy at 298.15 K (kcal/mol): -1771.146035027
Atomization enthalpy at 298.15 K (kcal/mol): -1781.2219470401
Atomization free energy at 298.15 K (kcal/mol): -1637.650397876