Molecule SMILES: CCC1=C(COC1)C#N
Rotational constants A, B, C (GHz): 1.7902, 1.62188, 0.90594
Dipole moment mu (Debye): 3.5617
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1283.8409
Zero-point vibrational energy (Hartree): 0.147548
Internal energy at 0 K (Hartree): -401.977562
Internal energy at 298.15 K (Hartree): -401.968375
Enthalpy at 298.15 K (Hartree): -401.967431
Free energy at 298.15 K (Hartree): -402.012689
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1819.312370849
Atomization energy at 298.15 K (kcal/mol): -1829.545787621
Atomization enthalpy at 298.15 K (kcal/mol): -1839.621699634
Atomization free energy at 298.15 K (kcal/mol): -1698.4773552821