Molecule SMILES: CC1C2NC3(C)C2OC13
Rotational constants A, B, C (GHz): 2.66004, 1.70408, 1.49889
Dipole moment mu (Debye): 1.2451
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1002.0036
Zero-point vibrational energy (Hartree): 0.172103
Internal energy at 0 K (Hartree): -403.096849
Internal energy at 298.15 K (Hartree): -403.089156
Enthalpy at 298.15 K (Hartree): -403.088212
Free energy at 298.15 K (Hartree): -403.128474
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1893.8234170181
Atomization energy at 298.15 K (kcal/mol): -1906.7714377241
Atomization enthalpy at 298.15 K (kcal/mol): -1918.033341747
Atomization free energy at 298.15 K (kcal/mol): -1757.419903161