Molecule SMILES: O=C1OCC2CC3C2N13
Rotational constants A, B, C (GHz): 2.79236, 2.02889, 1.51834
Dipole moment mu (Debye): 5.5115
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 879.3043
Zero-point vibrational energy (Hartree): 0.126809
Internal energy at 0 K (Hartree): -437.879087
Internal energy at 298.15 K (Hartree): -437.872539
Enthalpy at 298.15 K (Hartree): -437.871595
Free energy at 298.15 K (Hartree): -437.910163
Heat capacity at 298.15 K (cal/mol K): 25.892
Atomization energy at 0 K (kcal/mol): -1621.1851892251
Atomization energy at 298.15 K (kcal/mol): -1631.2968692511
Atomization enthalpy at 298.15 K (kcal/mol): -1640.186789254
Atomization free energy at 298.15 K (kcal/mol): -1510.9230727991