Molecule SMILES: CC12CN3CC1C23C#C
Rotational constants A, B, C (GHz): 2.4263, 1.70025, 1.29847
Dipole moment mu (Debye): 2.1122
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1046.9702
Zero-point vibrational energy (Hartree): 0.147192
Internal energy at 0 K (Hartree): -364.709672
Internal energy at 298.15 K (Hartree): -364.701645
Enthalpy at 298.15 K (Hartree): -364.700701
Free energy at 298.15 K (Hartree): -364.74186
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1787.884837602
Atomization energy at 298.15 K (kcal/mol): -1798.846792323
Atomization enthalpy at 298.15 K (kcal/mol): -1808.922704336
Atomization free energy at 298.15 K (kcal/mol): -1665.461596756