Molecule SMILES: CC1NC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.30679, 1.75246, 1.15774
Dipole moment mu (Debye): 3.8489
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1107.2168
Zero-point vibrational energy (Hartree): 0.17324
Internal energy at 0 K (Hartree): -403.192423
Internal energy at 298.15 K (Hartree): -403.18432
Enthalpy at 298.15 K (Hartree): -403.183376
Free energy at 298.15 K (Hartree): -403.225019
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1953.796962184
Atomization energy at 298.15 K (kcal/mol): -1966.4877042
Atomization enthalpy at 298.15 K (kcal/mol): -1977.749608223
Atomization free energy at 298.15 K (kcal/mol): -1818.002759566