Molecule SMILES: CC#CC12OC1C1NC21
Rotational constants A, B, C (GHz): 4.98762, 0.9011, 0.84459
Dipole moment mu (Debye): 3.4915
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1394.7493
Zero-point vibrational energy (Hartree): 0.122149
Internal energy at 0 K (Hartree): -400.616753
Internal energy at 298.15 K (Hartree): -400.608416
Enthalpy at 298.15 K (Hartree): -400.607472
Free energy at 298.15 K (Hartree): -400.651151
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1593.2440959821
Atomization energy at 298.15 K (kcal/mol): -1602.233789916
Atomization enthalpy at 298.15 K (kcal/mol): -1611.123709919
Atomization free energy at 298.15 K (kcal/mol): -1485.3225881261