Molecule SMILES: C1C2CC3COC3=NC12
Rotational constants A, B, C (GHz): 3.60069, 1.52885, 1.1996
Dipole moment mu (Debye): 3.6687
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1032.2748
Zero-point vibrational energy (Hartree): 0.150889
Internal energy at 0 K (Hartree): -401.9324
Internal energy at 298.15 K (Hartree): -401.925585
Enthalpy at 298.15 K (Hartree): -401.924641
Free energy at 298.15 K (Hartree): -401.963482
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1790.972809391
Atomization energy at 298.15 K (kcal/mol): -1802.6946775111
Atomization enthalpy at 298.15 K (kcal/mol): -1812.770589524
Atomization free energy at 298.15 K (kcal/mol): -1667.5995199191