Molecule SMILES: N#CCC12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.65192, 1.15788, 1.08566
Dipole moment mu (Debye): 3.9269
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1146.9115
Zero-point vibrational energy (Hartree): 0.149278
Internal energy at 0 K (Hartree): -401.942408
Internal energy at 298.15 K (Hartree): -401.934809
Enthalpy at 298.15 K (Hartree): -401.933865
Free energy at 298.15 K (Hartree): -401.974894
Heat capacity at 298.15 K (cal/mol K): 29.543
Atomization energy at 0 K (kcal/mol): -1797.252919463
Atomization energy at 298.15 K (kcal/mol): -1808.482820527
Atomization enthalpy at 298.15 K (kcal/mol): -1818.55873254
Atomization free energy at 298.15 K (kcal/mol): -1674.760652627