Molecule SMILES: CN1CC(C1)C#CCO
Rotational constants A, B, C (GHz): 6.16711, 0.54625, 0.54564
Dipole moment mu (Debye): 1.6082
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 2073.331
Zero-point vibrational energy (Hartree): 0.169631
Internal energy at 0 K (Hartree): -403.084324
Internal energy at 298.15 K (Hartree): -403.07422
Enthalpy at 298.15 K (Hartree): -403.073276
Free energy at 298.15 K (Hartree): -403.121634
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1885.963866793
Atomization energy at 298.15 K (kcal/mol): -1897.3989633001
Atomization enthalpy at 298.15 K (kcal/mol): -1908.660867323
Atomization free energy at 298.15 K (kcal/mol): -1753.127741601