Molecule SMILES: CCC1CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.2352, 1.06141, 1.04559
Dipole moment mu (Debye): 3.8109
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1272.331
Zero-point vibrational energy (Hartree): 0.171749
Internal energy at 0 K (Hartree): -403.162536
Internal energy at 298.15 K (Hartree): -403.153957
Enthalpy at 298.15 K (Hartree): -403.153013
Free energy at 298.15 K (Hartree): -403.196108
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1935.0426007011
Atomization energy at 298.15 K (kcal/mol): -1947.4346484331
Atomization enthalpy at 298.15 K (kcal/mol): -1958.696552456
Atomization free energy at 298.15 K (kcal/mol): -1799.8608468671