Molecule SMILES: CC1CN=C(O1)C#C
Rotational constants A, B, C (GHz): 5.07608, 1.40958, 1.18595
Dipole moment mu (Debye): 1.6275
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1004.8771
Zero-point vibrational energy (Hartree): 0.118297
Internal energy at 0 K (Hartree): -362.648619
Internal energy at 298.15 K (Hartree): -362.640954
Enthalpy at 298.15 K (Hartree): -362.64001
Free energy at 298.15 K (Hartree): -362.681026
Heat capacity at 298.15 K (cal/mol K): 27.901
Atomization energy at 0 K (kcal/mol): -1517.088348724
Atomization energy at 298.15 K (kcal/mol): -1525.6105484531
Atomization enthalpy at 298.15 K (kcal/mol): -1533.90809996
Atomization free energy at 298.15 K (kcal/mol): -1417.044588854