Molecule SMILES: C1C2C1N1C2C11COC1
Rotational constants A, B, C (GHz): 4.0739, 1.36132, 1.20405
Dipole moment mu (Debye): 2.4041
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1048.5321
Zero-point vibrational energy (Hartree): 0.148205
Internal energy at 0 K (Hartree): -401.823798
Internal energy at 298.15 K (Hartree): -401.816652
Enthalpy at 298.15 K (Hartree): -401.815708
Free energy at 298.15 K (Hartree): -401.855335
Heat capacity at 298.15 K (cal/mol K): 28.635
Atomization energy at 0 K (kcal/mol): -1722.824076973
Atomization energy at 298.15 K (kcal/mol): -1734.338239614
Atomization enthalpy at 298.15 K (kcal/mol): -1744.414151627
Atomization free energy at 298.15 K (kcal/mol): -1599.7363040961