Molecule SMILES: CN(CC#C)C(=O)OC
Rotational constants A, B, C (GHz): 3.53632, 0.91934, 0.81704
Dipole moment mu (Debye): 2.1775
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1441.4073
Zero-point vibrational energy (Hartree): 0.144704
Internal energy at 0 K (Hartree): -439.082994
Internal energy at 298.15 K (Hartree): -439.072366
Enthalpy at 298.15 K (Hartree): -439.071422
Free energy at 298.15 K (Hartree): -439.120183
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -1748.796046974
Atomization energy at 298.15 K (kcal/mol): -1758.124595768
Atomization enthalpy at 298.15 K (kcal/mol): -1768.200507781
Atomization free energy at 298.15 K (kcal/mol): -1628.998931293