Molecule SMILES: CC#CC12NC1CC2=O
Rotational constants A, B, C (GHz): 3.24673, 1.01266, 0.83947
Dipole moment mu (Debye): 3.8244
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1387.5281
Zero-point vibrational energy (Hartree): 0.122531
Internal energy at 0 K (Hartree): -400.696846
Internal energy at 298.15 K (Hartree): -400.687945
Enthalpy at 298.15 K (Hartree): -400.687001
Free energy at 298.15 K (Hartree): -400.732184
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1643.503174319
Atomization energy at 298.15 K (kcal/mol): -1652.1389531771
Atomization enthalpy at 298.15 K (kcal/mol): -1661.02887318
Atomization free energy at 298.15 K (kcal/mol): -1536.1715249231