Molecule SMILES: CC1OC2CC1OC2=N
Rotational constants A, B, C (GHz): 2.64877, 1.6948, 1.52625
Dipole moment mu (Debye): 3.3721
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 965.0157
Zero-point vibrational energy (Hartree): 0.149801
Internal energy at 0 K (Hartree): -439.104782
Internal energy at 298.15 K (Hartree): -439.097529
Enthalpy at 298.15 K (Hartree): -439.096585
Free energy at 298.15 K (Hartree): -439.136282
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1762.4682130661
Atomization energy at 298.15 K (kcal/mol): -1773.914604735
Atomization enthalpy at 298.15 K (kcal/mol): -1783.990516748
Atomization free energy at 298.15 K (kcal/mol): -1639.101198684