Molecule SMILES: CCC12CC1CNC2=O
Rotational constants A, B, C (GHz): 2.6211, 1.5453, 1.12554
Dipole moment mu (Debye): 3.5971
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1139.9642
Zero-point vibrational energy (Hartree): 0.1725
Internal energy at 0 K (Hartree): -403.193393
Internal energy at 298.15 K (Hartree): -403.184782
Enthalpy at 298.15 K (Hartree): -403.183838
Free energy at 298.15 K (Hartree): -403.226537
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1954.4056459141
Atomization energy at 298.15 K (kcal/mol): -1966.7776133581
Atomization enthalpy at 298.15 K (kcal/mol): -1978.039517381
Atomization free energy at 298.15 K (kcal/mol): -1818.9553182281