Molecule SMILES: C#CCC1=NC2CC2O1
Rotational constants A, B, C (GHz): 3.91098, 1.11592, 1.03624
Dipole moment mu (Debye): 1.321
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1181.9166
Zero-point vibrational energy (Hartree): 0.123976
Internal energy at 0 K (Hartree): -400.710351
Internal energy at 298.15 K (Hartree): -400.702522
Enthalpy at 298.15 K (Hartree): -400.701578
Free energy at 298.15 K (Hartree): -400.743412
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1651.977683364
Atomization energy at 298.15 K (kcal/mol): -1661.28615187
Atomization enthalpy at 298.15 K (kcal/mol): -1670.176071873
Atomization free energy at 298.15 K (kcal/mol): -1543.217195975