Molecule SMILES: CN1CC1CC#CCO
Rotational constants A, B, C (GHz): 3.25726, 0.72375, 0.63991
Dipole moment mu (Debye): 1.9242
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1779.5325
Zero-point vibrational energy (Hartree): 0.169007
Internal energy at 0 K (Hartree): -403.075518
Internal energy at 298.15 K (Hartree): -403.065115
Enthalpy at 298.15 K (Hartree): -403.064171
Free energy at 298.15 K (Hartree): -403.112894
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -1880.438022539
Atomization energy at 298.15 K (kcal/mol): -1891.6854938551
Atomization enthalpy at 298.15 K (kcal/mol): -1902.947397878
Atomization free energy at 298.15 K (kcal/mol): -1747.643312941