Molecule SMILES: CC1C2OC3(C)C2NC13
Rotational constants A, B, C (GHz): 2.64476, 1.74249, 1.51425
Dipole moment mu (Debye): 1.2509
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 993.9801
Zero-point vibrational energy (Hartree): 0.172233
Internal energy at 0 K (Hartree): -403.105624
Internal energy at 298.15 K (Hartree): -403.097958
Enthalpy at 298.15 K (Hartree): -403.097014
Free energy at 298.15 K (Hartree): -403.137219
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1899.329808493
Atomization energy at 298.15 K (kcal/mol): -1912.294771942
Atomization enthalpy at 298.15 K (kcal/mol): -1923.556675965
Atomization free energy at 298.15 K (kcal/mol): -1762.907469366