Molecule SMILES: CCCC1CC1NC=O
Rotational constants A, B, C (GHz): 2.38045, 0.92413, 0.74269
Dipole moment mu (Debye): 3.4223
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1616.9128
Zero-point vibrational energy (Hartree): 0.193359
Internal energy at 0 K (Hartree): -404.367363
Internal energy at 298.15 K (Hartree): -404.357079
Enthalpy at 298.15 K (Hartree): -404.356134
Free energy at 298.15 K (Hartree): -404.403827
Heat capacity at 298.15 K (cal/mol K): 36.812
Atomization energy at 0 K (kcal/mol): -2063.2307667301
Atomization energy at 298.15 K (kcal/mol): -2076.3300171051
Atomization enthalpy at 298.15 K (kcal/mol): -2088.777285629
Atomization free energy at 298.15 K (kcal/mol): -1916.4928071521