Molecule SMILES: C1CC2CC(O1)OC=N2
Rotational constants A, B, C (GHz): 2.39553, 2.13708, 1.70045
Dipole moment mu (Debye): 1.2429
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 881.6146
Zero-point vibrational energy (Hartree): 0.15228
Internal energy at 0 K (Hartree): -439.113119
Internal energy at 298.15 K (Hartree): -439.10658
Enthalpy at 298.15 K (Hartree): -439.105635
Free energy at 298.15 K (Hartree): -439.143731
Heat capacity at 298.15 K (cal/mol K): 27.042
Atomization energy at 0 K (kcal/mol): -1767.6997555991
Atomization energy at 298.15 K (kcal/mol): -1779.5941886941
Atomization enthalpy at 298.15 K (kcal/mol): -1789.6694731981
Atomization free energy at 298.15 K (kcal/mol): -1643.7755132251