Molecule SMILES: CCC1CC2COC2=N1
Rotational constants A, B, C (GHz): 4.29812, 1.03477, 0.89898
Dipole moment mu (Debye): 3.4554
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1341.696
Zero-point vibrational energy (Hartree): 0.172093
Internal energy at 0 K (Hartree): -403.134079
Internal energy at 298.15 K (Hartree): -403.125845
Enthalpy at 298.15 K (Hartree): -403.124901
Free energy at 298.15 K (Hartree): -403.167042
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1917.1855770881
Atomization energy at 298.15 K (kcal/mol): -1929.7941154251
Atomization enthalpy at 298.15 K (kcal/mol): -1941.056019448
Atomization free energy at 298.15 K (kcal/mol): -1781.6216702731