Molecule SMILES: OC1CC2(C1)COC=N2
Rotational constants A, B, C (GHz): 3.76001, 1.25382, 1.11052
Dipole moment mu (Debye): 2.6561
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1108.8334
Zero-point vibrational energy (Hartree): 0.149066
Internal energy at 0 K (Hartree): -439.085739
Internal energy at 298.15 K (Hartree): -439.07807
Enthalpy at 298.15 K (Hartree): -439.077125
Free energy at 298.15 K (Hartree): -439.118152
Heat capacity at 298.15 K (cal/mol K): 29.845
Atomization energy at 0 K (kcal/mol): -1750.5185591791
Atomization energy at 298.15 K (kcal/mol): -1761.7039071041
Atomization enthalpy at 298.15 K (kcal/mol): -1771.779191608
Atomization free energy at 298.15 K (kcal/mol): -1627.7244605141