Molecule SMILES: N#CCC12CC1CCO2
Rotational constants A, B, C (GHz): 3.8439, 1.10866, 1.00154
Dipole moment mu (Debye): 5.2063
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1212.0179
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -401.954723
Internal energy at 298.15 K (Hartree): -401.946649
Enthalpy at 298.15 K (Hartree): -401.945705
Free energy at 298.15 K (Hartree): -401.987845
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -1804.980692798
Atomization energy at 298.15 K (kcal/mol): -1815.912527087
Atomization enthalpy at 298.15 K (kcal/mol): -1825.9884391
Atomization free energy at 298.15 K (kcal/mol): -1682.887521686