Molecule SMILES: OCC#CC1COC1=N
Rotational constants A, B, C (GHz): 4.04896, 0.69187, 0.62711
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1729.6391
Zero-point vibrational energy (Hartree): 0.123454
Internal energy at 0 K (Hartree): -437.839037
Internal energy at 298.15 K (Hartree): -437.829863
Enthalpy at 298.15 K (Hartree): -437.828919
Free energy at 298.15 K (Hartree): -437.875257
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -1596.0534537751
Atomization energy at 298.15 K (kcal/mol): -1604.5172951671
Atomization enthalpy at 298.15 K (kcal/mol): -1613.40721517
Atomization free energy at 298.15 K (kcal/mol): -1489.019243645