Molecule SMILES: CC12CN3C(COC1)C23
Rotational constants A, B, C (GHz): 2.60413, 1.92089, 1.42616
Dipole moment mu (Debye): 1.6647
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 981.1624
Zero-point vibrational energy (Hartree): 0.173065
Internal energy at 0 K (Hartree): -403.105853
Internal energy at 298.15 K (Hartree): -403.098413
Enthalpy at 298.15 K (Hartree): -403.097469
Free energy at 298.15 K (Hartree): -403.137155
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1899.4735080541
Atomization energy at 298.15 K (kcal/mol): -1912.5802885371
Atomization enthalpy at 298.15 K (kcal/mol): -1923.84219256
Atomization free energy at 298.15 K (kcal/mol): -1762.86730879