Molecule SMILES: CC12NC1C1(C)OC21C
Rotational constants A, B, C (GHz): 2.40461, 1.64589, 1.27444
Dipole moment mu (Debye): 3.3888
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1100.4651
Zero-point vibrational energy (Hartree): 0.167763
Internal energy at 0 K (Hartree): -403.069535
Internal energy at 298.15 K (Hartree): -403.060261
Enthalpy at 298.15 K (Hartree): -403.059316
Free energy at 298.15 K (Hartree): -403.102737
Heat capacity at 298.15 K (cal/mol K): 35.638
Atomization energy at 0 K (kcal/mol): -1876.683636192
Atomization energy at 298.15 K (kcal/mol): -1888.6395651691
Atomization enthalpy at 298.15 K (kcal/mol): -1899.900841683
Atomization free energy at 298.15 K (kcal/mol): -1741.269704028