Molecule SMILES: N1C2C3OC2C13
Rotational constants A, B, C (GHz): 8.8663, 4.23287, 4.1998
Dipole moment mu (Debye): 1.4437
Isotropic polarizability alpha (Bohr^3): 45.55
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 381.938
Zero-point vibrational energy (Hartree): 0.085719
Internal energy at 0 K (Hartree): -285.160699
Internal energy at 298.15 K (Hartree): -285.156611
Enthalpy at 298.15 K (Hartree): -285.155667
Free energy at 298.15 K (Hartree): -285.187831
Heat capacity at 298.15 K (cal/mol K): 16.085
Atomization energy at 0 K (kcal/mol): -1018.952879254
Atomization energy at 298.15 K (kcal/mol): -1026.164212682
Atomization enthalpy at 298.15 K (kcal/mol): -1032.091035187
Atomization free energy at 298.15 K (kcal/mol): -947.224207991