Molecule SMILES: CN1C2C(=O)CC12C#C
Rotational constants A, B, C (GHz): 2.76487, 1.36002, 1.08291
Dipole moment mu (Debye): 2.0889
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1126.4691
Zero-point vibrational energy (Hartree): 0.1217
Internal energy at 0 K (Hartree): -400.678875
Internal energy at 298.15 K (Hartree): -400.670398
Enthalpy at 298.15 K (Hartree): -400.669454
Free energy at 298.15 K (Hartree): -400.711878
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1632.22621008
Atomization energy at 298.15 K (kcal/mol): -1641.128052754
Atomization enthalpy at 298.15 K (kcal/mol): -1650.017972757
Atomization free energy at 298.15 K (kcal/mol): -1523.429327169