Molecule SMILES: CC#CC(C)CNC=O
Rotational constants A, B, C (GHz): 3.87227, 0.6401, 0.62192
Dipole moment mu (Debye): 3.5436
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1871.9461
Zero-point vibrational energy (Hartree): 0.168575
Internal energy at 0 K (Hartree): -403.157987
Internal energy at 298.15 K (Hartree): -403.146829
Enthalpy at 298.15 K (Hartree): -403.145884
Free energy at 298.15 K (Hartree): -403.197224
Heat capacity at 298.15 K (cal/mol K): 37.583
Atomization energy at 0 K (kcal/mol): -1932.1880622601
Atomization energy at 298.15 K (kcal/mol): -1942.9617642811
Atomization enthalpy at 298.15 K (kcal/mol): -1954.223040795
Atomization free energy at 298.15 K (kcal/mol): -1800.5611469111