Molecule SMILES: NC(=O)C1CC1CC#C
Rotational constants A, B, C (GHz): 3.94632, 0.85969, 0.7954
Dipole moment mu (Debye): 3.9214
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1454.4977
Zero-point vibrational energy (Hartree): 0.145724
Internal energy at 0 K (Hartree): -401.941144
Internal energy at 298.15 K (Hartree): -401.931171
Enthalpy at 298.15 K (Hartree): -401.930227
Free energy at 298.15 K (Hartree): -401.977501
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -1796.459748087
Atomization energy at 298.15 K (kcal/mol): -1806.199942785
Atomization enthalpy at 298.15 K (kcal/mol): -1816.275854798
Atomization free energy at 298.15 K (kcal/mol): -1676.39656859