Molecule SMILES: O=CC(C#N)N1CC1
Rotational constants A, B, C (GHz): 3.08236, 1.77022, 1.29723
Dipole moment mu (Debye): 4.0725
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 924.4465
Zero-point vibrational energy (Hartree): 0.10555
Internal energy at 0 K (Hartree): -378.696517
Internal energy at 298.15 K (Hartree): -378.688568
Enthalpy at 298.15 K (Hartree): -378.687624
Free energy at 298.15 K (Hartree): -378.729607
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1398.540603462
Atomization energy at 298.15 K (kcal/mol): -1405.995410382
Atomization enthalpy at 298.15 K (kcal/mol): -1413.699965884
Atomization free energy at 298.15 K (kcal/mol): -1305.3028062061