Molecule SMILES: C#CC1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 5.30972, 0.89394, 0.85841
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1366.1051
Zero-point vibrational energy (Hartree): 0.147246
Internal energy at 0 K (Hartree): -401.862007
Internal energy at 298.15 K (Hartree): -401.853397
Enthalpy at 298.15 K (Hartree): -401.852453
Free energy at 298.15 K (Hartree): -401.896144
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1746.8005683541
Atomization energy at 298.15 K (kcal/mol): -1757.396057819
Atomization enthalpy at 298.15 K (kcal/mol): -1767.471969832
Atomization free energy at 298.15 K (kcal/mol): -1625.3443188771