Molecule SMILES: CC12CN1C1CCOC21
Rotational constants A, B, C (GHz): 3.20062, 1.52481, 1.31942
Dipole moment mu (Debye): 0.6774
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1046.6884
Zero-point vibrational energy (Hartree): 0.172612
Internal energy at 0 K (Hartree): -403.108182
Internal energy at 298.15 K (Hartree): -403.100338
Enthalpy at 298.15 K (Hartree): -403.099394
Free energy at 298.15 K (Hartree): -403.140411
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1900.934976515
Atomization energy at 298.15 K (kcal/mol): -1913.7882433621
Atomization enthalpy at 298.15 K (kcal/mol): -1925.050147385
Atomization free energy at 298.15 K (kcal/mol): -1764.910478094