Molecule SMILES: CC12CC3N1CC23C#C
Rotational constants A, B, C (GHz): 2.60022, 1.52402, 1.4269
Dipole moment mu (Debye): 1.3349
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1028.896
Zero-point vibrational energy (Hartree): 0.146439
Internal energy at 0 K (Hartree): -364.690442
Internal energy at 298.15 K (Hartree): -364.682395
Enthalpy at 298.15 K (Hartree): -364.681451
Free energy at 298.15 K (Hartree): -364.722607
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1775.817839532
Atomization energy at 298.15 K (kcal/mol): -1786.767244073
Atomization enthalpy at 298.15 K (kcal/mol): -1796.843156086
Atomization free energy at 298.15 K (kcal/mol): -1653.380165979