Molecule SMILES: N#CCOC1OCC=C1
Rotational constants A, B, C (GHz): 3.33688, 1.20057, 0.97554
Dipole moment mu (Debye): 4.106
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1185.4266
Zero-point vibrational energy (Hartree): 0.124136
Internal energy at 0 K (Hartree): -437.88704
Internal energy at 298.15 K (Hartree): -437.878807
Enthalpy at 298.15 K (Hartree): -437.877863
Free energy at 298.15 K (Hartree): -437.921191
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1626.175768302
Atomization energy at 298.15 K (kcal/mol): -1635.230095663
Atomization enthalpy at 298.15 K (kcal/mol): -1644.120015666
Atomization free energy at 298.15 K (kcal/mol): -1517.843242051