Molecule SMILES: CC1OC1C#CC1CN1
Rotational constants A, B, C (GHz): 4.6673, 0.6602, 0.62979
Dipole moment mu (Debye): 2.2851
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1800.3446
Zero-point vibrational energy (Hartree): 0.14643
Internal energy at 0 K (Hartree): -401.870397
Internal energy at 298.15 K (Hartree): -401.861061
Enthalpy at 298.15 K (Hartree): -401.860117
Free energy at 298.15 K (Hartree): -401.906729
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1752.0653688641
Atomization energy at 298.15 K (kcal/mol): -1762.205286795
Atomization enthalpy at 298.15 K (kcal/mol): -1772.281198808
Atomization free energy at 298.15 K (kcal/mol): -1631.986501642