Molecule SMILES: CC1=CCCC(=O)N1C
Rotational constants A, B, C (GHz): 2.13969, 1.81394, 1.03391
Dipole moment mu (Debye): 3.0899
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1178.1502
Zero-point vibrational energy (Hartree): 0.171906
Internal energy at 0 K (Hartree): -403.207617
Internal energy at 298.15 K (Hartree): -403.198739
Enthalpy at 298.15 K (Hartree): -403.197795
Free energy at 298.15 K (Hartree): -403.240943
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -1963.3313339301
Atomization energy at 298.15 K (kcal/mol): -1975.535756471
Atomization enthalpy at 298.15 K (kcal/mol): -1986.797660494
Atomization free energy at 298.15 K (kcal/mol): -1827.995212882