Molecule SMILES: CCC1C2C(O)C1N2C
Rotational constants A, B, C (GHz): 2.75133, 1.19321, 0.96915
Dipole moment mu (Debye): 1.9184
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1332.5832
Zero-point vibrational energy (Hartree): 0.192752
Internal energy at 0 K (Hartree): -404.261619
Internal energy at 298.15 K (Hartree): -404.251919
Enthalpy at 298.15 K (Hartree): -404.250975
Free energy at 298.15 K (Hartree): -404.296124
Heat capacity at 298.15 K (cal/mol K): 36.551
Atomization energy at 0 K (kcal/mol): -1996.8754550341
Atomization energy at 298.15 K (kcal/mol): -2010.3411706651
Atomization enthalpy at 298.15 K (kcal/mol): -2022.789066698
Atomization free energy at 298.15 K (kcal/mol): -1848.9082053251