Molecule SMILES: N#CC1CCN=COC1
Rotational constants A, B, C (GHz): 3.40388, 1.17797, 0.91655
Dipole moment mu (Debye): 2.0378
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1216.3044
Zero-point vibrational energy (Hartree): 0.137913
Internal energy at 0 K (Hartree): -418.024851
Internal energy at 298.15 K (Hartree): -418.01673
Enthalpy at 298.15 K (Hartree): -418.015786
Free energy at 298.15 K (Hartree): -418.058115
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1700.382472606
Atomization energy at 298.15 K (kcal/mol): -1710.395633719
Atomization enthalpy at 298.15 K (kcal/mol): -1719.878549727
Atomization free energy at 298.15 K (kcal/mol): -1584.755781739