Molecule SMILES: CCC1C2C1C(=O)N2C
Rotational constants A, B, C (GHz): 2.36553, 1.29607, 1.20678
Dipole moment mu (Debye): 3.6254
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1194.0422
Zero-point vibrational energy (Hartree): 0.170317
Internal energy at 0 K (Hartree): -403.146046
Internal energy at 298.15 K (Hartree): -403.136785
Enthalpy at 298.15 K (Hartree): -403.13584
Free energy at 298.15 K (Hartree): -403.180413
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1924.6949772911
Atomization energy at 298.15 K (kcal/mol): -1936.6590638851
Atomization enthalpy at 298.15 K (kcal/mol): -1947.920340399
Atomization free energy at 298.15 K (kcal/mol): -1790.0120931121