Molecule SMILES: CC1(CN(C1)CC#C)O
Rotational constants A, B, C (GHz): 3.94772, 0.8421, 0.8205
Dipole moment mu (Debye): 1.5151
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1479.9326
Zero-point vibrational energy (Hartree): 0.167844
Internal energy at 0 K (Hartree): -403.085437
Internal energy at 298.15 K (Hartree): -403.075634
Enthalpy at 298.15 K (Hartree): -403.074689
Free energy at 298.15 K (Hartree): -403.12009
Heat capacity at 298.15 K (cal/mol K): 36.841
Atomization energy at 0 K (kcal/mol): -1886.66228431
Atomization energy at 298.15 K (kcal/mol): -1898.286261026
Atomization enthalpy at 298.15 K (kcal/mol): -1909.54753754
Atomization free energy at 298.15 K (kcal/mol): -1752.158867705