Molecule SMILES: CC12C3C(C#C)C1CN23
Rotational constants A, B, C (GHz): 2.9657, 1.4721, 1.21054
Dipole moment mu (Debye): 1.2781
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1076.1293
Zero-point vibrational energy (Hartree): 0.14712
Internal energy at 0 K (Hartree): -364.715116
Internal energy at 298.15 K (Hartree): -364.707124
Enthalpy at 298.15 K (Hartree): -364.70618
Free energy at 298.15 K (Hartree): -364.747372
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1791.3009965981
Atomization energy at 298.15 K (kcal/mol): -1802.2849141341
Atomization enthalpy at 298.15 K (kcal/mol): -1812.360826147
Atomization free energy at 298.15 K (kcal/mol): -1668.9204263641