Molecule SMILES: CC1NC1C1=CCOC1
Rotational constants A, B, C (GHz): 3.46351, 1.0009, 0.97318
Dipole moment mu (Debye): 3.0913
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1327.119
Zero-point vibrational energy (Hartree): 0.171325
Internal energy at 0 K (Hartree): -403.124531
Internal energy at 298.15 K (Hartree): -403.115627
Enthalpy at 298.15 K (Hartree): -403.114683
Free energy at 298.15 K (Hartree): -403.159034
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1911.194121156
Atomization energy at 298.15 K (kcal/mol): -1923.3822284631
Atomization enthalpy at 298.15 K (kcal/mol): -1934.644132486
Atomization free energy at 298.15 K (kcal/mol): -1776.5965782011