Molecule SMILES: CN=C1CC(C)(O1)C#C
Rotational constants A, B, C (GHz): 3.24493, 1.03292, 0.94862
Dipole moment mu (Debye): 2.1441
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1328.1119
Zero-point vibrational energy (Hartree): 0.144403
Internal energy at 0 K (Hartree): -401.915469
Internal energy at 298.15 K (Hartree): -401.905796
Enthalpy at 298.15 K (Hartree): -401.904851
Free energy at 298.15 K (Hartree): -401.95024
Heat capacity at 298.15 K (cal/mol K): 35.11
Atomization energy at 0 K (kcal/mol): -1780.348454512
Atomization energy at 298.15 K (kcal/mol): -1790.2769019101
Atomization enthalpy at 298.15 K (kcal/mol): -1800.352186414
Atomization free energy at 298.15 K (kcal/mol): -1659.290045741