Molecule SMILES: COCC1CN1CC#C
Rotational constants A, B, C (GHz): 2.84302, 0.92773, 0.78218
Dipole moment mu (Debye): 2.6634
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1517.0561
Zero-point vibrational energy (Hartree): 0.168188
Internal energy at 0 K (Hartree): -403.059265
Internal energy at 298.15 K (Hartree): -403.049163
Enthalpy at 298.15 K (Hartree): -403.048218
Free energy at 298.15 K (Hartree): -403.09505
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1870.239118762
Atomization energy at 298.15 K (kcal/mol): -1881.6754702871
Atomization enthalpy at 298.15 K (kcal/mol): -1892.936746801
Atomization free energy at 298.15 K (kcal/mol): -1736.4460423451