Molecule SMILES: CC12CC1COC=NC2
Rotational constants A, B, C (GHz): 2.51561, 1.66886, 1.26386
Dipole moment mu (Debye): 2.2472
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1064.2891
Zero-point vibrational energy (Hartree): 0.172791
Internal energy at 0 K (Hartree): -403.144097
Internal energy at 298.15 K (Hartree): -403.136001
Enthalpy at 298.15 K (Hartree): -403.135057
Free energy at 298.15 K (Hartree): -403.176303
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1923.4719622501
Atomization energy at 298.15 K (kcal/mol): -1936.1670968291
Atomization enthalpy at 298.15 K (kcal/mol): -1947.429000852
Atomization free energy at 298.15 K (kcal/mol): -1787.4330311221