Molecule SMILES: CCCc1ccoc1N
Rotational constants A, B, C (GHz): 3.15334, 0.97021, 0.78784
Dipole moment mu (Debye): 1.4555
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1492.5583
Zero-point vibrational energy (Hartree): 0.170963
Internal energy at 0 K (Hartree): -403.183483
Internal energy at 298.15 K (Hartree): -403.173911
Enthalpy at 298.15 K (Hartree): -403.172967
Free energy at 298.15 K (Hartree): -403.218871
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -1948.1870317241
Atomization energy at 298.15 K (kcal/mol): -1959.955963019
Atomization enthalpy at 298.15 K (kcal/mol): -1971.2178670421
Atomization free energy at 298.15 K (kcal/mol): -1814.144834234