Molecule SMILES: CC12CN(C1)C1COC21
Rotational constants A, B, C (GHz): 2.80814, 1.8522, 1.43902
Dipole moment mu (Debye): 1.22
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 974.1626
Zero-point vibrational energy (Hartree): 0.173546
Internal energy at 0 K (Hartree): -403.091195
Internal energy at 298.15 K (Hartree): -403.084093
Enthalpy at 298.15 K (Hartree): -403.083149
Free energy at 298.15 K (Hartree): -403.122236
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1890.2754811321
Atomization energy at 298.15 K (kcal/mol): -1903.5943596571
Atomization enthalpy at 298.15 K (kcal/mol): -1914.85626368
Atomization free energy at 298.15 K (kcal/mol): -1753.505502019