Molecule SMILES: C1N2CC3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.6464, 2.02022, 1.7105
Dipole moment mu (Debye): 1.4662
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 836.0536
Zero-point vibrational energy (Hartree): 0.151452
Internal energy at 0 K (Hartree): -364.716192
Internal energy at 298.15 K (Hartree): -364.710492
Enthalpy at 298.15 K (Hartree): -364.709548
Free energy at 298.15 K (Hartree): -364.745702
Heat capacity at 298.15 K (cal/mol K): 25.816
Atomization energy at 0 K (kcal/mol): -1791.976196282
Atomization energy at 298.15 K (kcal/mol): -1804.398364446
Atomization enthalpy at 298.15 K (kcal/mol): -1814.474276459
Atomization free energy at 298.15 K (kcal/mol): -1667.872486334