Molecule SMILES: CC1=CCCC1C(N)=O
Rotational constants A, B, C (GHz): 2.4401, 1.38905, 1.0469
Dipole moment mu (Debye): 3.4252
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1213.8532
Zero-point vibrational energy (Hartree): 0.17109
Internal energy at 0 K (Hartree): -403.208477
Internal energy at 298.15 K (Hartree): -403.198897
Enthalpy at 298.15 K (Hartree): -403.197952
Free energy at 298.15 K (Hartree): -403.243556
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1963.8709916701
Atomization energy at 298.15 K (kcal/mol): -1975.6349028931
Atomization enthalpy at 298.15 K (kcal/mol): -1986.896179407
Atomization free energy at 298.15 K (kcal/mol): -1829.6348938991