Molecule SMILES: CC1C(=O)C2NC12C#C
Rotational constants A, B, C (GHz): 2.88633, 1.28993, 1.10598
Dipole moment mu (Debye): 3.1959
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1129.3801
Zero-point vibrational energy (Hartree): 0.122181
Internal energy at 0 K (Hartree): -400.687103
Internal energy at 298.15 K (Hartree): -400.678555
Enthalpy at 298.15 K (Hartree): -400.677611
Free energy at 298.15 K (Hartree): -400.720209
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1637.389354132
Atomization energy at 298.15 K (kcal/mol): -1646.246643667
Atomization enthalpy at 298.15 K (kcal/mol): -1655.13656367
Atomization free energy at 298.15 K (kcal/mol): -1528.657104648