Molecule SMILES: CC1(OC1C1CN1)C#C
Rotational constants A, B, C (GHz): 4.20613, 1.0109, 0.91626
Dipole moment mu (Debye): 1.5557
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1298.1101
Zero-point vibrational energy (Hartree): 0.145616
Internal energy at 0 K (Hartree): -401.865526
Internal energy at 298.15 K (Hartree): -401.856419
Enthalpy at 298.15 K (Hartree): -401.855475
Free energy at 298.15 K (Hartree): -401.899264
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1749.0087725251
Atomization energy at 298.15 K (kcal/mol): -1759.292390017
Atomization enthalpy at 298.15 K (kcal/mol): -1769.36830203
Atomization free energy at 298.15 K (kcal/mol): -1627.3021469571