Molecule SMILES: C1OC11C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.90542, 1.69607, 1.5541
Dipole moment mu (Debye): 2.912
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 873.8063
Zero-point vibrational energy (Hartree): 0.125988
Internal energy at 0 K (Hartree): -400.656457
Internal energy at 298.15 K (Hartree): -400.65043
Enthalpy at 298.15 K (Hartree): -400.649486
Free energy at 298.15 K (Hartree): -400.686641
Heat capacity at 298.15 K (cal/mol K): 25.394
Atomization energy at 0 K (kcal/mol): -1618.1587133181
Atomization energy at 298.15 K (kcal/mol): -1628.597953042
Atomization enthalpy at 298.15 K (kcal/mol): -1637.487873045
Atomization free energy at 298.15 K (kcal/mol): -1507.5928825361