Molecule SMILES: CC(C)C(OC=N)C#C
Rotational constants A, B, C (GHz): 2.10895, 1.18968, 0.79646
Dipole moment mu (Debye): 3.1501
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1458.727
Zero-point vibrational energy (Hartree): 0.16714
Internal energy at 0 K (Hartree): -403.115384
Internal energy at 298.15 K (Hartree): -403.104639
Enthalpy at 298.15 K (Hartree): -403.103695
Free energy at 298.15 K (Hartree): -403.151856
Heat capacity at 298.15 K (cal/mol K): 38.123
Atomization energy at 0 K (kcal/mol): -1905.4542963331
Atomization energy at 298.15 K (kcal/mol): -1916.4871595711
Atomization enthalpy at 298.15 K (kcal/mol): -1927.749063594
Atomization free energy at 298.15 K (kcal/mol): -1772.092318599