Molecule SMILES: C1C(CC1=O)NCC#N
Rotational constants A, B, C (GHz): 6.79702, 0.6351, 0.61208
Dipole moment mu (Debye): 1.9759
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1722.5058
Zero-point vibrational energy (Hartree): 0.134719
Internal energy at 0 K (Hartree): -418.010107
Internal energy at 298.15 K (Hartree): -418.001132
Enthalpy at 298.15 K (Hartree): -418.000188
Free energy at 298.15 K (Hartree): -418.045154
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1691.13047991
Atomization energy at 298.15 K (kcal/mol): -1700.607748337
Atomization enthalpy at 298.15 K (kcal/mol): -1710.090664345
Atomization free energy at 298.15 K (kcal/mol): -1576.6226375901