Molecule SMILES: CC1(CC1NC=O)C#C
Rotational constants A, B, C (GHz): 2.59007, 1.14601, 1.02125
Dipole moment mu (Debye): 3.8139
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1248.7448
Zero-point vibrational energy (Hartree): 0.145112
Internal energy at 0 K (Hartree): -401.927904
Internal energy at 298.15 K (Hartree): -401.918147
Enthalpy at 298.15 K (Hartree): -401.917203
Free energy at 298.15 K (Hartree): -401.963201
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -1788.1515289271
Atomization energy at 298.15 K (kcal/mol): -1798.027265569
Atomization enthalpy at 298.15 K (kcal/mol): -1808.103177582
Atomization free energy at 298.15 K (kcal/mol): -1667.4231898901