Molecule SMILES: O=CCC1NC1C#N
Rotational constants A, B, C (GHz): 4.65898, 1.08595, 0.95026
Dipole moment mu (Debye): 4.3502
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1151.6788
Zero-point vibrational energy (Hartree): 0.106256
Internal energy at 0 K (Hartree): -378.709965
Internal energy at 298.15 K (Hartree): -378.702016
Enthalpy at 298.15 K (Hartree): -378.701072
Free energy at 298.15 K (Hartree): -378.74358
Heat capacity at 298.15 K (cal/mol K): 27.196
Atomization energy at 0 K (kcal/mol): -1406.979344494
Atomization energy at 298.15 K (kcal/mol): -1414.4341514141
Atomization enthalpy at 298.15 K (kcal/mol): -1422.138706916
Atomization free energy at 298.15 K (kcal/mol): -1314.070989463