Molecule SMILES: C1OC23C1N1C2C=CC31
Rotational constants A, B, C (GHz): 4.21275, 1.62324, 1.52853
Dipole moment mu (Debye): 0.201
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 885.9117
Zero-point vibrational energy (Hartree): 0.124802
Internal energy at 0 K (Hartree): -400.569311
Internal energy at 298.15 K (Hartree): -400.563073
Enthalpy at 298.15 K (Hartree): -400.562128
Free energy at 298.15 K (Hartree): -400.599506
Heat capacity at 298.15 K (cal/mol K): 26.397
Atomization energy at 0 K (kcal/mol): -1563.4738140041
Atomization energy at 298.15 K (kcal/mol): -1573.780649329
Atomization enthalpy at 298.15 K (kcal/mol): -1582.669941823
Atomization free energy at 298.15 K (kcal/mol): -1452.9148858211