Molecule SMILES: CC#CCC(O)C1CN1
Rotational constants A, B, C (GHz): 5.48485, 0.66552, 0.63337
Dipole moment mu (Debye): 3.0445
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1808.2464
Zero-point vibrational energy (Hartree): 0.169572
Internal energy at 0 K (Hartree): -403.09738
Internal energy at 298.15 K (Hartree): -403.087065
Enthalpy at 298.15 K (Hartree): -403.086121
Free energy at 298.15 K (Hartree): -403.134182
Heat capacity at 298.15 K (cal/mol K): 36.314
Atomization energy at 0 K (kcal/mol): -1894.1566242971
Atomization energy at 298.15 K (kcal/mol): -1905.4593164051
Atomization enthalpy at 298.15 K (kcal/mol): -1916.721220428
Atomization free energy at 298.15 K (kcal/mol): -1761.0017245331