Molecule SMILES: C#CC1=NCC2CC2O1
Rotational constants A, B, C (GHz): 4.00353, 1.25247, 1.03809
Dipole moment mu (Debye): 1.9668
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1134.4916
Zero-point vibrational energy (Hartree): 0.124545
Internal energy at 0 K (Hartree): -400.706342
Internal energy at 298.15 K (Hartree): -400.69866
Enthalpy at 298.15 K (Hartree): -400.697716
Free energy at 298.15 K (Hartree): -400.738714
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1649.461999783
Atomization energy at 298.15 K (kcal/mol): -1658.8627121121
Atomization enthalpy at 298.15 K (kcal/mol): -1667.752632115
Atomization free energy at 298.15 K (kcal/mol): -1540.2691586931