Molecule SMILES: N#CCC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.79628, 1.24252, 1.13954
Dipole moment mu (Debye): 4.9746
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1083.1196
Zero-point vibrational energy (Hartree): 0.124602
Internal energy at 0 K (Hartree): -400.712685
Internal energy at 298.15 K (Hartree): -400.705304
Enthalpy at 298.15 K (Hartree): -400.704359
Free energy at 298.15 K (Hartree): -400.744999
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1653.4422893701
Atomization energy at 298.15 K (kcal/mol): -1663.0318819081
Atomization enthalpy at 298.15 K (kcal/mol): -1671.921174402
Atomization free energy at 298.15 K (kcal/mol): -1544.213052758