Molecule SMILES: C#CC12CC3CCC1N23
Rotational constants A, B, C (GHz): 4.18426, 1.31374, 1.18332
Dipole moment mu (Debye): 1.9256
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1076.7124
Zero-point vibrational energy (Hartree): 0.149209
Internal energy at 0 K (Hartree): -364.754154
Internal energy at 298.15 K (Hartree): -364.74681
Enthalpy at 298.15 K (Hartree): -364.745866
Free energy at 298.15 K (Hartree): -364.785648
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1815.7976929401
Atomization energy at 298.15 K (kcal/mol): -1827.1882363081
Atomization enthalpy at 298.15 K (kcal/mol): -1837.264148321
Atomization free energy at 298.15 K (kcal/mol): -1692.9389608481