Molecule SMILES: C1CC1C#CCNC=O
Rotational constants A, B, C (GHz): 5.0992, 0.53835, 0.52994
Dipole moment mu (Debye): 4.037
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 2089.4882
Zero-point vibrational energy (Hartree): 0.146943
Internal energy at 0 K (Hartree): -401.931566
Internal energy at 298.15 K (Hartree): -401.921814
Enthalpy at 298.15 K (Hartree): -401.92087
Free energy at 298.15 K (Hartree): -401.969377
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1790.449466885
Atomization energy at 298.15 K (kcal/mol): -1800.328341072
Atomization enthalpy at 298.15 K (kcal/mol): -1810.404253085
Atomization free energy at 298.15 K (kcal/mol): -1671.298685474