Molecule SMILES: CC12CCOC3CN1C23
Rotational constants A, B, C (GHz): 2.70634, 1.82789, 1.38896
Dipole moment mu (Debye): 0.892
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 997.9336
Zero-point vibrational energy (Hartree): 0.173178
Internal energy at 0 K (Hartree): -403.106258
Internal energy at 298.15 K (Hartree): -403.098763
Enthalpy at 298.15 K (Hartree): -403.097819
Free energy at 298.15 K (Hartree): -403.137758
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1899.7276491991
Atomization energy at 298.15 K (kcal/mol): -1912.7999166871
Atomization enthalpy at 298.15 K (kcal/mol): -1924.06182071
Atomization free energy at 298.15 K (kcal/mol): -1763.2456967171