Molecule SMILES: C1C2CN3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.5807, 2.06294, 1.73806
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 832.0769
Zero-point vibrational energy (Hartree): 0.151077
Internal energy at 0 K (Hartree): -364.722562
Internal energy at 298.15 K (Hartree): -364.716845
Enthalpy at 298.15 K (Hartree): -364.715901
Free energy at 298.15 K (Hartree): -364.752054
Heat capacity at 298.15 K (cal/mol K): 26.006
Atomization energy at 0 K (kcal/mol): -1795.973428612
Atomization energy at 298.15 K (kcal/mol): -1808.384929123
Atomization enthalpy at 298.15 K (kcal/mol): -1818.460841136
Atomization free energy at 298.15 K (kcal/mol): -1671.858423502