Molecule SMILES: COCC#CC1(C)CN1
Rotational constants A, B, C (GHz): 4.55122, 0.58584, 0.55895
Dipole moment mu (Debye): 1.7109
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 2057.5082
Zero-point vibrational energy (Hartree): 0.168561
Internal energy at 0 K (Hartree): -403.080178
Internal energy at 298.15 K (Hartree): -403.069674
Enthalpy at 298.15 K (Hartree): -403.068729
Free energy at 298.15 K (Hartree): -403.117371
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1883.3622144791
Atomization energy at 298.15 K (kcal/mol): -1894.5463073861
Atomization enthalpy at 298.15 K (kcal/mol): -1905.8075839
Atomization free energy at 298.15 K (kcal/mol): -1750.452670734