Molecule SMILES: COCC1(C)NC1C#C
Rotational constants A, B, C (GHz): 2.38212, 1.07772, 0.83771
Dipole moment mu (Debye): 1.4583
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1439.937
Zero-point vibrational energy (Hartree): 0.167845
Internal energy at 0 K (Hartree): -403.077479
Internal energy at 298.15 K (Hartree): -403.067183
Enthalpy at 298.15 K (Hartree): -403.066239
Free energy at 298.15 K (Hartree): -403.112957
Heat capacity at 298.15 K (cal/mol K): 37.213
Atomization energy at 0 K (kcal/mol): -1881.668567688
Atomization energy at 298.15 K (kcal/mol): -1892.9831824671
Atomization enthalpy at 298.15 K (kcal/mol): -1904.24508649
Atomization free energy at 298.15 K (kcal/mol): -1747.682846008