Molecule SMILES: CC1CCC11COC=N1
Rotational constants A, B, C (GHz): 2.80431, 1.39035, 1.21681
Dipole moment mu (Debye): 1.3487
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1119.7416
Zero-point vibrational energy (Hartree): 0.172146
Internal energy at 0 K (Hartree): -403.158829
Internal energy at 298.15 K (Hartree): -403.150525
Enthalpy at 298.15 K (Hartree): -403.149581
Free energy at 298.15 K (Hartree): -403.192187
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1932.7164248381
Atomization energy at 298.15 K (kcal/mol): -1945.2810375451
Atomization enthalpy at 298.15 K (kcal/mol): -1956.542941568
Atomization free energy at 298.15 K (kcal/mol): -1797.4003840781