Molecule SMILES: O=CC(CC#N)N1CC1
Rotational constants A, B, C (GHz): 1.85724, 1.4939, 0.87018
Dipole moment mu (Debye): 3.3361
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1278.8931
Zero-point vibrational energy (Hartree): 0.134001
Internal energy at 0 K (Hartree): -417.993192
Internal energy at 298.15 K (Hartree): -417.984004
Enthalpy at 298.15 K (Hartree): -417.98306
Free energy at 298.15 K (Hartree): -418.028188
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1680.5161651751
Atomization energy at 298.15 K (kcal/mol): -1689.859774185
Atomization enthalpy at 298.15 K (kcal/mol): -1699.342690193
Atomization free energy at 298.15 K (kcal/mol): -1565.9763198961