Molecule SMILES: CC12CC1C1OC=NC21
Rotational constants A, B, C (GHz): 3.45987, 1.57126, 1.37625
Dipole moment mu (Debye): 1.8051
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 982.0262
Zero-point vibrational energy (Hartree): 0.149504
Internal energy at 0 K (Hartree): -401.93556
Internal energy at 298.15 K (Hartree): -401.928381
Enthalpy at 298.15 K (Hartree): -401.927437
Free energy at 298.15 K (Hartree): -401.966893
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1792.9557378311
Atomization energy at 298.15 K (kcal/mol): -1804.4491926751
Atomization enthalpy at 298.15 K (kcal/mol): -1814.525104688
Atomization free energy at 298.15 K (kcal/mol): -1669.7399531181