Molecule SMILES: CCC1(CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.45344, 2.04684, 1.42049
Dipole moment mu (Debye): 2.8384
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 951.1726
Zero-point vibrational energy (Hartree): 0.153961
Internal energy at 0 K (Hartree): -381.139892
Internal energy at 298.15 K (Hartree): -381.131245
Enthalpy at 298.15 K (Hartree): -381.130301
Free energy at 298.15 K (Hartree): -381.173008
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1676.077166509
Atomization energy at 298.15 K (kcal/mol): -1686.648183123
Atomization enthalpy at 298.15 K (kcal/mol): -1696.724722645
Atomization free energy at 298.15 K (kcal/mol): -1556.113760943