Molecule SMILES: C#CC1C2NC1C21CO1
Rotational constants A, B, C (GHz): 5.3145, 1.07604, 1.00333
Dipole moment mu (Debye): 2.0471
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1168.7344
Zero-point vibrational energy (Hartree): 0.123602
Internal energy at 0 K (Hartree): -400.603867
Internal energy at 298.15 K (Hartree): -400.596326
Enthalpy at 298.15 K (Hartree): -400.595382
Free energy at 298.15 K (Hartree): -400.635714
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1585.158015008
Atomization energy at 298.15 K (kcal/mol): -1594.647206106
Atomization enthalpy at 298.15 K (kcal/mol): -1603.537126109
Atomization free energy at 298.15 K (kcal/mol): -1475.635731693