Molecule SMILES: CC(C)C#CC1CN1C
Rotational constants A, B, C (GHz): 3.24409, 0.73973, 0.67541
Dipole moment mu (Debye): 1.483
Isotropic polarizability alpha (Bohr^3): 93.83
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1790.744
Zero-point vibrational energy (Hartree): 0.192008
Internal energy at 0 K (Hartree): -367.162431
Internal energy at 298.15 K (Hartree): -367.15172
Enthalpy at 298.15 K (Hartree): -367.150776
Free energy at 298.15 K (Hartree): -367.199833
Heat capacity at 298.15 K (cal/mol K): 38.394
Atomization energy at 0 K (kcal/mol): -2071.3099451051
Atomization energy at 298.15 K (kcal/mol): -2084.1418766461
Atomization enthalpy at 298.15 K (kcal/mol): -2096.589772679
Atomization free energy at 298.15 K (kcal/mol): -1925.4166126411