Molecule SMILES: CC1(NC1C#C)C1CO1
Rotational constants A, B, C (GHz): 3.8641, 1.04131, 0.93325
Dipole moment mu (Debye): 2.1186
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1278.1012
Zero-point vibrational energy (Hartree): 0.145483
Internal energy at 0 K (Hartree): -401.86656
Internal energy at 298.15 K (Hartree): -401.85743
Enthalpy at 298.15 K (Hartree): -401.856486
Free energy at 298.15 K (Hartree): -401.900341
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1749.657616831
Atomization energy at 298.15 K (kcal/mol): -1759.9268016161
Atomization enthalpy at 298.15 K (kcal/mol): -1770.002713629
Atomization free energy at 298.15 K (kcal/mol): -1627.9779741501