Molecule SMILES: CC1C2C3N1CC23C#C
Rotational constants A, B, C (GHz): 4.66948, 1.15951, 1.05215
Dipole moment mu (Debye): 1.1021
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1172.594
Zero-point vibrational energy (Hartree): 0.147103
Internal energy at 0 K (Hartree): -364.706621
Internal energy at 298.15 K (Hartree): -364.698722
Enthalpy at 298.15 K (Hartree): -364.697777
Free energy at 298.15 K (Hartree): -364.738618
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1785.970307643
Atomization energy at 298.15 K (kcal/mol): -1797.012583516
Atomization enthalpy at 298.15 K (kcal/mol): -1807.08786802
Atomization free energy at 298.15 K (kcal/mol): -1663.427212578