Molecule SMILES: CC1N2CC1(C2)NC=O
Rotational constants A, B, C (GHz): 2.64239, 1.46977, 1.17232
Dipole moment mu (Debye): 3.5722
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1106.3094
Zero-point vibrational energy (Hartree): 0.159628
Internal energy at 0 K (Hartree): -419.155771
Internal energy at 298.15 K (Hartree): -419.147084
Enthalpy at 298.15 K (Hartree): -419.14614
Free energy at 298.15 K (Hartree): -419.190015
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1782.1933309721
Atomization energy at 298.15 K (kcal/mol): -1793.6284274791
Atomization enthalpy at 298.15 K (kcal/mol): -1804.297335497
Atomization free energy at 298.15 K (kcal/mol): -1653.8106371531