Molecule SMILES: C#CCC12COCC1N2
Rotational constants A, B, C (GHz): 3.8669, 1.10652, 0.98617
Dipole moment mu (Debye): 1.3995
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1219.3461
Zero-point vibrational energy (Hartree): 0.148057
Internal energy at 0 K (Hartree): -401.892478
Internal energy at 298.15 K (Hartree): -401.884277
Enthalpy at 298.15 K (Hartree): -401.883333
Free energy at 298.15 K (Hartree): -401.925536
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1765.921395093
Atomization energy at 298.15 K (kcal/mol): -1776.7735357391
Atomization enthalpy at 298.15 K (kcal/mol): -1786.849447752
Atomization free energy at 298.15 K (kcal/mol): -1643.7880634051