Molecule SMILES: CC#CC1C(O)CN1C
Rotational constants A, B, C (GHz): 2.13289, 1.24148, 0.88783
Dipole moment mu (Debye): 2.2933
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1383.8175
Zero-point vibrational energy (Hartree): 0.168899
Internal energy at 0 K (Hartree): -403.096484
Internal energy at 298.15 K (Hartree): -403.086273
Enthalpy at 298.15 K (Hartree): -403.085328
Free energy at 298.15 K (Hartree): -403.132515
Heat capacity at 298.15 K (cal/mol K): 36.31
Atomization energy at 0 K (kcal/mol): -1893.594376233
Atomization energy at 298.15 K (kcal/mol): -1904.9623292771
Atomization enthalpy at 298.15 K (kcal/mol): -1916.223605791
Atomization free energy at 298.15 K (kcal/mol): -1759.9556670301