Molecule SMILES: CCOCC#CC1CN1
Rotational constants A, B, C (GHz): 5.3101, 0.49936, 0.47411
Dipole moment mu (Debye): 1.8651
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 2342.4419
Zero-point vibrational energy (Hartree): 0.169256
Internal energy at 0 K (Hartree): -403.079501
Internal energy at 298.15 K (Hartree): -403.069136
Enthalpy at 298.15 K (Hartree): -403.068192
Free energy at 298.15 K (Hartree): -403.11705
Heat capacity at 298.15 K (cal/mol K): 35.507
Atomization energy at 0 K (kcal/mol): -1882.9373908861
Atomization energy at 298.15 K (kcal/mol): -1894.2087075441
Atomization enthalpy at 298.15 K (kcal/mol): -1905.470611567
Atomization free energy at 298.15 K (kcal/mol): -1750.251240345