Molecule SMILES: C1NC1C1=CCCOC1
Rotational constants A, B, C (GHz): 3.82476, 1.0586, 0.90761
Dipole moment mu (Debye): 2.3925
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1324.693
Zero-point vibrational energy (Hartree): 0.173147
Internal energy at 0 K (Hartree): -403.124551
Internal energy at 298.15 K (Hartree): -403.116399
Enthalpy at 298.15 K (Hartree): -403.115455
Free energy at 298.15 K (Hartree): -403.157625
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1911.206671336
Atomization energy at 298.15 K (kcal/mol): -1923.8666654111
Atomization enthalpy at 298.15 K (kcal/mol): -1935.128569434
Atomization free energy at 298.15 K (kcal/mol): -1775.71241802