Molecule SMILES: C1OC1C12CC1C1NC21
Rotational constants A, B, C (GHz): 4.32566, 1.18284, 1.10939
Dipole moment mu (Debye): 2.486
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1126.7625
Zero-point vibrational energy (Hartree): 0.14789
Internal energy at 0 K (Hartree): -401.83013
Internal energy at 298.15 K (Hartree): -401.822698
Enthalpy at 298.15 K (Hartree): -401.821753
Free energy at 298.15 K (Hartree): -401.86227
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1726.7974639611
Atomization energy at 298.15 K (kcal/mol): -1738.132159028
Atomization enthalpy at 298.15 K (kcal/mol): -1748.207443532
Atomization free energy at 298.15 K (kcal/mol): -1604.0880790111