Molecule SMILES: CC1=CCCOC1=NC
Rotational constants A, B, C (GHz): 2.32129, 1.55945, 0.97124
Dipole moment mu (Debye): 2.5791
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1250.6617
Zero-point vibrational energy (Hartree): 0.170997
Internal energy at 0 K (Hartree): -403.178536
Internal energy at 298.15 K (Hartree): -403.1693
Enthalpy at 298.15 K (Hartree): -403.168356
Free energy at 298.15 K (Hartree): -403.212955
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1945.082744701
Atomization energy at 298.15 K (kcal/mol): -1957.06251902
Atomization enthalpy at 298.15 K (kcal/mol): -1968.324423043
Atomization free energy at 298.15 K (kcal/mol): -1810.43249099