Molecule SMILES: O=CC1=CCCC2NC12
Rotational constants A, B, C (GHz): 2.9623, 1.38726, 1.00838
Dipole moment mu (Debye): 3.6659
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1165.6179
Zero-point vibrational energy (Hartree): 0.149517
Internal energy at 0 K (Hartree): -401.951823
Internal energy at 298.15 K (Hartree): -401.944037
Enthalpy at 298.15 K (Hartree): -401.943093
Free energy at 298.15 K (Hartree): -401.984442
Heat capacity at 298.15 K (cal/mol K): 29.703
Atomization energy at 0 K (kcal/mol): -1803.1609166981
Atomization energy at 298.15 K (kcal/mol): -1814.273473579
Atomization enthalpy at 298.15 K (kcal/mol): -1824.349385592
Atomization free energy at 298.15 K (kcal/mol): -1680.752108559