Molecule SMILES: CC1C(C#C)N1C(C)=O
Rotational constants A, B, C (GHz): 2.05699, 1.56923, 1.14245
Dipole moment mu (Debye): 2.9444
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1146.1318
Zero-point vibrational energy (Hartree): 0.144132
Internal energy at 0 K (Hartree): -401.922718
Internal energy at 298.15 K (Hartree): -401.912845
Enthalpy at 298.15 K (Hartree): -401.9119
Free energy at 298.15 K (Hartree): -401.957544
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1784.897267253
Atomization energy at 298.15 K (kcal/mol): -1794.7002128511
Atomization enthalpy at 298.15 K (kcal/mol): -1804.775497355
Atomization free energy at 298.15 K (kcal/mol): -1663.873371477