Molecule SMILES: C1C2CC11COC=NC21
Rotational constants A, B, C (GHz): 3.26844, 1.77909, 1.44548
Dipole moment mu (Debye): 2.1809
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 928.72
Zero-point vibrational energy (Hartree): 0.151294
Internal energy at 0 K (Hartree): -401.898204
Internal energy at 298.15 K (Hartree): -401.891749
Enthalpy at 298.15 K (Hartree): -401.890804
Free energy at 298.15 K (Hartree): -401.928793
Heat capacity at 298.15 K (cal/mol K): 26.906
Atomization energy at 0 K (kcal/mol): -1769.5145116271
Atomization energy at 298.15 K (kcal/mol): -1781.4622829871
Atomization enthalpy at 298.15 K (kcal/mol): -1791.537567491
Atomization free energy at 298.15 K (kcal/mol): -1645.831860218