Molecule SMILES: CN1C2C3OC2C13C#C
Rotational constants A, B, C (GHz): 2.36201, 1.91182, 1.24583
Dipole moment mu (Debye): 1.4425
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1004.9567
Zero-point vibrational energy (Hartree): 0.121798
Internal energy at 0 K (Hartree): -400.586011
Internal energy at 298.15 K (Hartree): -400.578276
Enthalpy at 298.15 K (Hartree): -400.577332
Free energy at 298.15 K (Hartree): -400.617977
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1573.953214304
Atomization energy at 298.15 K (kcal/mol): -1583.320668656
Atomization enthalpy at 298.15 K (kcal/mol): -1592.210588659
Atomization free energy at 298.15 K (kcal/mol): -1464.50560456