Molecule SMILES: CC1C2C3N2CC13C#C
Rotational constants A, B, C (GHz): 2.60449, 1.63077, 1.27569
Dipole moment mu (Debye): 1.4335
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1043.6481
Zero-point vibrational energy (Hartree): 0.147158
Internal energy at 0 K (Hartree): -364.713356
Internal energy at 298.15 K (Hartree): -364.705423
Enthalpy at 298.15 K (Hartree): -364.704479
Free energy at 298.15 K (Hartree): -364.745465
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1790.196580758
Atomization energy at 298.15 K (kcal/mol): -1801.217521325
Atomization enthalpy at 298.15 K (kcal/mol): -1811.293433338
Atomization free energy at 298.15 K (kcal/mol): -1667.7237667011