Molecule SMILES: N#CCC12CC1OCO2
Rotational constants A, B, C (GHz): 4.06619, 1.1041, 1.00556
Dipole moment mu (Debye): 3.658
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1167.7851
Zero-point vibrational energy (Hartree): 0.124376
Internal energy at 0 K (Hartree): -437.870572
Internal energy at 298.15 K (Hartree): -437.862713
Enthalpy at 298.15 K (Hartree): -437.861768
Free energy at 298.15 K (Hartree): -437.903557
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1615.84195009
Atomization energy at 298.15 K (kcal/mol): -1625.130965817
Atomization enthalpy at 298.15 K (kcal/mol): -1634.020258311
Atomization free energy at 298.15 K (kcal/mol): -1506.777748345