Molecule SMILES: CC#CC1C(C)NC1=O
Rotational constants A, B, C (GHz): 2.39382, 1.10012, 0.82551
Dipole moment mu (Debye): 3.6661
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1428.0091
Zero-point vibrational energy (Hartree): 0.1457
Internal energy at 0 K (Hartree): -401.954142
Internal energy at 298.15 K (Hartree): -401.944131
Enthalpy at 298.15 K (Hartree): -401.943187
Free energy at 298.15 K (Hartree): -401.991583
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1804.6161100691
Atomization energy at 298.15 K (kcal/mol): -1814.3324594251
Atomization enthalpy at 298.15 K (kcal/mol): -1824.408371438
Atomization free energy at 298.15 K (kcal/mol): -1685.2331503281