Molecule SMILES: C#CC12CC3NC1C3O2
Rotational constants A, B, C (GHz): 3.654, 1.47053, 1.39221
Dipole moment mu (Debye): 1.6362
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 959.509
Zero-point vibrational energy (Hartree): 0.125387
Internal energy at 0 K (Hartree): -400.655073
Internal energy at 298.15 K (Hartree): -400.648371
Enthalpy at 298.15 K (Hartree): -400.647427
Free energy at 298.15 K (Hartree): -400.68596
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1617.2902408621
Atomization energy at 298.15 K (kcal/mol): -1627.3059120111
Atomization enthalpy at 298.15 K (kcal/mol): -1636.195832014
Atomization free energy at 298.15 K (kcal/mol): -1507.1655489071