Molecule SMILES: CC1(C)NC1C#CCO
Rotational constants A, B, C (GHz): 3.70974, 0.69388, 0.64257
Dipole moment mu (Debye): 2.9885
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1802.9771
Zero-point vibrational energy (Hartree): 0.168438
Internal energy at 0 K (Hartree): -403.094506
Internal energy at 298.15 K (Hartree): -403.083904
Enthalpy at 298.15 K (Hartree): -403.08296
Free energy at 298.15 K (Hartree): -403.131506
Heat capacity at 298.15 K (cal/mol K): 37.666
Atomization energy at 0 K (kcal/mol): -1892.3531634311
Atomization energy at 298.15 K (kcal/mol): -1903.4757604561
Atomization enthalpy at 298.15 K (kcal/mol): -1914.737664479
Atomization free energy at 298.15 K (kcal/mol): -1759.322510449