Molecule SMILES: CC1CC(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.82694, 1.25178, 1.0373
Dipole moment mu (Debye): 2.7493
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1205.9599
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -401.941121
Internal energy at 298.15 K (Hartree): -401.932393
Enthalpy at 298.15 K (Hartree): -401.931449
Free energy at 298.15 K (Hartree): -401.974687
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1796.4453153801
Atomization energy at 298.15 K (kcal/mol): -1806.966758783
Atomization enthalpy at 298.15 K (kcal/mol): -1817.042670796
Atomization free energy at 298.15 K (kcal/mol): -1674.6307582641