Molecule SMILES: CCC1(CN(C1)C=O)C
Rotational constants A, B, C (GHz): 3.60013, 0.87129, 0.83103
Dipole moment mu (Debye): 4.4619
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1501.053
Zero-point vibrational energy (Hartree): 0.193051
Internal energy at 0 K (Hartree): -404.369783
Internal energy at 298.15 K (Hartree): -404.359663
Enthalpy at 298.15 K (Hartree): -404.358718
Free energy at 298.15 K (Hartree): -404.405859
Heat capacity at 298.15 K (cal/mol K): 36.457
Atomization energy at 0 K (kcal/mol): -2064.74933851
Atomization energy at 298.15 K (kcal/mol): -2077.9515003611
Atomization enthalpy at 298.15 K (kcal/mol): -2090.398768885
Atomization free energy at 298.15 K (kcal/mol): -1917.7679054401