Molecule SMILES: OC1CC1C1NC1C#C
Rotational constants A, B, C (GHz): 3.37708, 0.99919, 0.83609
Dipole moment mu (Debye): 2.3152
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1367.3952
Zero-point vibrational energy (Hartree): 0.146094
Internal energy at 0 K (Hartree): -401.859846
Internal energy at 298.15 K (Hartree): -401.850786
Enthalpy at 298.15 K (Hartree): -401.849842
Free energy at 298.15 K (Hartree): -401.894217
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1745.4445214051
Atomization energy at 298.15 K (kcal/mol): -1755.7576318201
Atomization enthalpy at 298.15 K (kcal/mol): -1765.833543833
Atomization free energy at 298.15 K (kcal/mol): -1624.1351090341