Molecule SMILES: C1CC11C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.88382, 1.75731, 1.38803
Dipole moment mu (Debye): 3.1617
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 970.2173
Zero-point vibrational energy (Hartree): 0.149225
Internal energy at 0 K (Hartree): -401.884509
Internal energy at 298.15 K (Hartree): -401.877571
Enthalpy at 298.15 K (Hartree): -401.876626
Free energy at 298.15 K (Hartree): -401.915636
Heat capacity at 298.15 K (cal/mol K): 28.645
Atomization energy at 0 K (kcal/mol): -1760.920775872
Atomization energy at 298.15 K (kcal/mol): -1772.565460385
Atomization enthalpy at 298.15 K (kcal/mol): -1782.640744889
Atomization free energy at 298.15 K (kcal/mol): -1637.575724305