Molecule SMILES: CCCc1ccc(o1)N
Rotational constants A, B, C (GHz): 4.00378, 0.83908, 0.72756
Dipole moment mu (Debye): 1.4558
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1607.0273
Zero-point vibrational energy (Hartree): 0.171045
Internal energy at 0 K (Hartree): -403.188601
Internal energy at 298.15 K (Hartree): -403.179081
Enthalpy at 298.15 K (Hartree): -403.178137
Free energy at 298.15 K (Hartree): -403.223574
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1951.3986227861
Atomization energy at 298.15 K (kcal/mol): -1963.2001845491
Atomization enthalpy at 298.15 K (kcal/mol): -1974.462088572
Atomization free energy at 298.15 K (kcal/mol): -1817.0960090611