Molecule SMILES: CC(C#C)C1=NCCO1
Rotational constants A, B, C (GHz): 2.94879, 1.20315, 0.95927
Dipole moment mu (Debye): 1.3282
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1265.3981
Zero-point vibrational energy (Hartree): 0.146875
Internal energy at 0 K (Hartree): -401.934875
Internal energy at 298.15 K (Hartree): -401.925681
Enthalpy at 298.15 K (Hartree): -401.924737
Free energy at 298.15 K (Hartree): -401.969802
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1792.525894166
Atomization energy at 298.15 K (kcal/mol): -1802.7549183751
Atomization enthalpy at 298.15 K (kcal/mol): -1812.830830388
Atomization free energy at 298.15 K (kcal/mol): -1671.5653767991