Molecule SMILES: CC1(CC1C#C)NC=O
Rotational constants A, B, C (GHz): 2.59142, 1.18732, 1.04024
Dipole moment mu (Debye): 3.796
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1225.2385
Zero-point vibrational energy (Hartree): 0.145127
Internal energy at 0 K (Hartree): -401.93001
Internal energy at 298.15 K (Hartree): -401.920409
Enthalpy at 298.15 K (Hartree): -401.919465
Free energy at 298.15 K (Hartree): -401.964527
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -1789.473062881
Atomization energy at 298.15 K (kcal/mol): -1799.4466909271
Atomization enthalpy at 298.15 K (kcal/mol): -1809.52260294
Atomization free energy at 298.15 K (kcal/mol): -1668.2552668241