Molecule SMILES: CCC1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.20766, 1.28794, 1.01543
Dipole moment mu (Debye): 3.6169
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1219.7825
Zero-point vibrational energy (Hartree): 0.171816
Internal energy at 0 K (Hartree): -403.164305
Internal energy at 298.15 K (Hartree): -403.155805
Enthalpy at 298.15 K (Hartree): -403.154861
Free energy at 298.15 K (Hartree): -403.197703
Heat capacity at 298.15 K (cal/mol K): 32.261
Atomization energy at 0 K (kcal/mol): -1936.1526641221
Atomization energy at 298.15 K (kcal/mol): -1948.5942850651
Atomization enthalpy at 298.15 K (kcal/mol): -1959.856189088
Atomization free energy at 298.15 K (kcal/mol): -1800.8617237221