Molecule SMILES: CC1NC11C2C3OC2C13
Rotational constants A, B, C (GHz): 4.50447, 1.18999, 1.10138
Dipole moment mu (Debye): 2.0134
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1134.6632
Zero-point vibrational energy (Hartree): 0.147162
Internal energy at 0 K (Hartree): -401.818644
Internal energy at 298.15 K (Hartree): -401.811223
Enthalpy at 298.15 K (Hartree): -401.810279
Free energy at 298.15 K (Hartree): -401.85044
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1719.589895587
Atomization energy at 298.15 K (kcal/mol): -1730.931493253
Atomization enthalpy at 298.15 K (kcal/mol): -1741.007405266
Atomization free energy at 298.15 K (kcal/mol): -1596.664647541