Molecule SMILES: CCC1C(NC1=O)C#C
Rotational constants A, B, C (GHz): 2.54663, 1.15082, 0.87697
Dipole moment mu (Debye): 3.123
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1343.5085
Zero-point vibrational energy (Hartree): 0.145833
Internal energy at 0 K (Hartree): -401.941063
Internal energy at 298.15 K (Hartree): -401.931544
Enthalpy at 298.15 K (Hartree): -401.930599
Free energy at 298.15 K (Hartree): -401.975935
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1796.408919858
Atomization energy at 298.15 K (kcal/mol): -1806.434003642
Atomization enthalpy at 298.15 K (kcal/mol): -1816.509288146
Atomization free energy at 298.15 K (kcal/mol): -1675.413889496