Molecule SMILES: OC1C2C3N2CC13C#C
Rotational constants A, B, C (GHz): 2.733, 1.63174, 1.297
Dipole moment mu (Debye): 2.4807
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 993.4805
Zero-point vibrational energy (Hartree): 0.123865
Internal energy at 0 K (Hartree): -400.641997
Internal energy at 298.15 K (Hartree): -400.634442
Enthalpy at 298.15 K (Hartree): -400.633498
Free energy at 298.15 K (Hartree): -400.673713
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1609.084933178
Atomization energy at 298.15 K (kcal/mol): -1618.56533915
Atomization enthalpy at 298.15 K (kcal/mol): -1627.455259153
Atomization free energy at 298.15 K (kcal/mol): -1499.4804461841