Molecule SMILES: N#CC1=CC2C3OC1C23
Rotational constants A, B, C (GHz): 4.40128, 1.3571, 1.19707
Dipole moment mu (Debye): 5.5781
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 991.1022
Zero-point vibrational energy (Hartree): 0.102538
Internal energy at 0 K (Hartree): -399.51753
Internal energy at 298.15 K (Hartree): -399.511138
Enthalpy at 298.15 K (Hartree): -399.510194
Free energy at 298.15 K (Hartree): -399.548378
Heat capacity at 298.15 K (cal/mol K): 25.426
Atomization energy at 0 K (kcal/mol): -1531.3233903891
Atomization energy at 298.15 K (kcal/mol): -1539.7564838401
Atomization enthalpy at 298.15 K (kcal/mol): -1547.460411833
Atomization free energy at 298.15 K (kcal/mol): -1434.545187355