Molecule SMILES: CCc1ccoc1N
Rotational constants A, B, C (GHz): 3.19437, 1.76321, 1.22893
Dipole moment mu (Debye): 0.547
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1000.5512
Zero-point vibrational energy (Hartree): 0.142694
Internal energy at 0 K (Hartree): -363.894761
Internal energy at 298.15 K (Hartree): -363.886529
Enthalpy at 298.15 K (Hartree): -363.885584
Free energy at 298.15 K (Hartree): -363.928004
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1671.202049088
Atomization energy at 298.15 K (kcal/mol): -1681.145556702
Atomization enthalpy at 298.15 K (kcal/mol): -1690.62847271
Atomization free energy at 298.15 K (kcal/mol): -1558.31192497