Molecule SMILES: C1C2CN1C1=C2OC=C1
Rotational constants A, B, C (GHz): 4.14923, 1.62436, 1.40086
Dipole moment mu (Debye): 1.1033
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 918.9805
Zero-point vibrational energy (Hartree): 0.127749
Internal energy at 0 K (Hartree): -400.682138
Internal energy at 298.15 K (Hartree): -400.676026
Enthalpy at 298.15 K (Hartree): -400.675082
Free energy at 298.15 K (Hartree): -400.712873
Heat capacity at 298.15 K (cal/mol K): 25.145
Atomization energy at 0 K (kcal/mol): -1634.273771947
Atomization energy at 298.15 K (kcal/mol): -1644.659673406
Atomization enthalpy at 298.15 K (kcal/mol): -1653.549593409
Atomization free energy at 298.15 K (kcal/mol): -1524.053698624