Molecule SMILES: COCC1NC1C#C
Rotational constants A, B, C (GHz): 4.00381, 1.10822, 0.93045
Dipole moment mu (Debye): 1.3345
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1247.8336
Zero-point vibrational energy (Hartree): 0.140226
Internal energy at 0 K (Hartree): -363.782335
Internal energy at 298.15 K (Hartree): -363.77351
Enthalpy at 298.15 K (Hartree): -363.772566
Free energy at 298.15 K (Hartree): -363.816321
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1600.653722254
Atomization energy at 298.15 K (kcal/mol): -1610.225117031
Atomization enthalpy at 298.15 K (kcal/mol): -1619.708660548
Atomization free energy at 298.15 K (kcal/mol): -1488.229837323