Molecule SMILES: CC1C(NC1=O)C#C
Rotational constants A, B, C (GHz): 3.55743, 1.51419, 1.19296
Dipole moment mu (Debye): 3.222
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1000.5986
Zero-point vibrational energy (Hartree): 0.117296
Internal energy at 0 K (Hartree): -362.65229
Internal energy at 298.15 K (Hartree): -362.644086
Enthalpy at 298.15 K (Hartree): -362.643142
Free energy at 298.15 K (Hartree): -362.685156
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1519.391934263
Atomization energy at 298.15 K (kcal/mol): -1527.5759066411
Atomization enthalpy at 298.15 K (kcal/mol): -1535.873458148
Atomization free energy at 298.15 K (kcal/mol): -1419.636201024