Molecule SMILES: OC1C2CC(C2)OC1=N
Rotational constants A, B, C (GHz): 2.61706, 1.82932, 1.33415
Dipole moment mu (Debye): 2.7469
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 980.6321
Zero-point vibrational energy (Hartree): 0.150035
Internal energy at 0 K (Hartree): -439.08661
Internal energy at 298.15 K (Hartree): -439.079346
Enthalpy at 298.15 K (Hartree): -439.078401
Free energy at 298.15 K (Hartree): -439.118283
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1751.0651195181
Atomization energy at 298.15 K (kcal/mol): -1762.504608588
Atomization enthalpy at 298.15 K (kcal/mol): -1772.579893092
Atomization free energy at 298.15 K (kcal/mol): -1627.8066641931