Molecule SMILES: CCc1cn[nH]c1OC
Rotational constants A, B, C (GHz): 2.04283, 1.49592, 0.9485
Dipole moment mu (Debye): 2.6425
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1282.3699
Zero-point vibrational energy (Hartree): 0.159734
Internal energy at 0 K (Hartree): -419.219523
Internal energy at 298.15 K (Hartree): -419.210077
Enthalpy at 298.15 K (Hartree): -419.209133
Free energy at 298.15 K (Hartree): -419.254882
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1822.19828474
Atomization energy at 298.15 K (kcal/mol): -1833.157101916
Atomization enthalpy at 298.15 K (kcal/mol): -1843.8260099341
Atomization free energy at 298.15 K (kcal/mol): -1694.5152634561