Molecule SMILES: O=C1CC(NC=C1)C#C
Rotational constants A, B, C (GHz): 3.36342, 1.18741, 0.90003
Dipole moment mu (Debye): 4.9561
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1225.9807
Zero-point vibrational energy (Hartree): 0.124784
Internal energy at 0 K (Hartree): -400.747804
Internal energy at 298.15 K (Hartree): -400.739715
Enthalpy at 298.15 K (Hartree): -400.738771
Free energy at 298.15 K (Hartree): -400.780487
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1675.479777941
Atomization energy at 298.15 K (kcal/mol): -1684.625094107
Atomization enthalpy at 298.15 K (kcal/mol): -1693.51501411
Atomization free energy at 298.15 K (kcal/mol): -1566.4820921501