Molecule SMILES: CN1C2C3OC2(C#C)C13
Rotational constants A, B, C (GHz): 2.4867, 1.85276, 1.21817
Dipole moment mu (Debye): 1.6015
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1010.8314
Zero-point vibrational energy (Hartree): 0.121825
Internal energy at 0 K (Hartree): -400.585946
Internal energy at 298.15 K (Hartree): -400.578244
Enthalpy at 298.15 K (Hartree): -400.5773
Free energy at 298.15 K (Hartree): -400.61784
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1573.912426219
Atomization energy at 298.15 K (kcal/mol): -1583.300588368
Atomization enthalpy at 298.15 K (kcal/mol): -1592.190508371
Atomization free energy at 298.15 K (kcal/mol): -1464.419635827