Molecule SMILES: CCOC(=N)C#CC
Rotational constants A, B, C (GHz): 4.89763, 0.87582, 0.75343
Dipole moment mu (Debye): 1.9166
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1522.8353
Zero-point vibrational energy (Hartree): 0.139897
Internal energy at 0 K (Hartree): -363.851718
Internal energy at 298.15 K (Hartree): -363.842014
Enthalpy at 298.15 K (Hartree): -363.841069
Free energy at 298.15 K (Hartree): -363.888494
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1644.192179201
Atomization energy at 298.15 K (kcal/mol): -1653.211993567
Atomization enthalpy at 298.15 K (kcal/mol): -1662.694909575
Atomization free energy at 298.15 K (kcal/mol): -1533.51904438