Molecule SMILES: OC12CC3C1NC23C#C
Rotational constants A, B, C (GHz): 2.61025, 1.55646, 1.45789
Dipole moment mu (Debye): 1.467
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 979.9265
Zero-point vibrational energy (Hartree): 0.123467
Internal energy at 0 K (Hartree): -400.618985
Internal energy at 298.15 K (Hartree): -400.611386
Enthalpy at 298.15 K (Hartree): -400.610442
Free energy at 298.15 K (Hartree): -400.650715
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1594.6446960701
Atomization energy at 298.15 K (kcal/mol): -1604.0974916461
Atomization enthalpy at 298.15 K (kcal/mol): -1612.987411649
Atomization free energy at 298.15 K (kcal/mol): -1485.0489942021