Molecule SMILES: CC#CC12CC3CC1N23
Rotational constants A, B, C (GHz): 5.36346, 0.90306, 0.85423
Dipole moment mu (Debye): 1.6221
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1413.1339
Zero-point vibrational energy (Hartree): 0.147925
Internal energy at 0 K (Hartree): -364.734051
Internal energy at 298.15 K (Hartree): -364.725779
Enthalpy at 298.15 K (Hartree): -364.724835
Free energy at 298.15 K (Hartree): -364.768463
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1803.1828795131
Atomization energy at 298.15 K (kcal/mol): -1813.9910945291
Atomization enthalpy at 298.15 K (kcal/mol): -1824.067006542
Atomization free energy at 298.15 K (kcal/mol): -1682.1552186831