Molecule SMILES: C1C2C3C4CC=C3C2N14
Rotational constants A, B, C (GHz): 3.71418, 2.00402, 1.78803
Dipole moment mu (Debye): 0.8669
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 824.4096
Zero-point vibrational energy (Hartree): 0.150406
Internal energy at 0 K (Hartree): -364.679852
Internal energy at 298.15 K (Hartree): -364.674009
Enthalpy at 298.15 K (Hartree): -364.673065
Free energy at 298.15 K (Hartree): -364.709465
Heat capacity at 298.15 K (cal/mol K): 26.1
Atomization energy at 0 K (kcal/mol): -1769.172519222
Atomization energy at 298.15 K (kcal/mol): -1781.5049535991
Atomization enthalpy at 298.15 K (kcal/mol): -1791.580865612
Atomization free energy at 298.15 K (kcal/mol): -1645.1334427011