Molecule SMILES: C#CC1NC11CCOC1
Rotational constants A, B, C (GHz): 3.52262, 1.1205, 0.97136
Dipole moment mu (Debye): 1.1694
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1230.7613
Zero-point vibrational energy (Hartree): 0.147653
Internal energy at 0 K (Hartree): -401.886332
Internal energy at 298.15 K (Hartree): -401.877958
Enthalpy at 298.15 K (Hartree): -401.877014
Free energy at 298.15 K (Hartree): -401.920065
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1762.064724779
Atomization energy at 298.15 K (kcal/mol): -1772.808306368
Atomization enthalpy at 298.15 K (kcal/mol): -1782.884218381
Atomization free energy at 298.15 K (kcal/mol): -1640.3549616661