Molecule SMILES: CC1(C#N)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.75047, 1.18109, 1.07991
Dipole moment mu (Debye): 4.2982
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1167.7636
Zero-point vibrational energy (Hartree): 0.121324
Internal energy at 0 K (Hartree): -400.714083
Internal energy at 298.15 K (Hartree): -400.70454
Enthalpy at 298.15 K (Hartree): -400.703596
Free energy at 298.15 K (Hartree): -400.748224
Heat capacity at 298.15 K (cal/mol K): 34.586
Atomization energy at 0 K (kcal/mol): -1654.319546952
Atomization energy at 298.15 K (kcal/mol): -1662.5524650321
Atomization enthalpy at 298.15 K (kcal/mol): -1671.442385035
Atomization free energy at 298.15 K (kcal/mol): -1546.236769283