Molecule SMILES: C1OC11CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.67063, 1.56555, 1.41127
Dipole moment mu (Debye): 2.3541
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 956.4361
Zero-point vibrational energy (Hartree): 0.149662
Internal energy at 0 K (Hartree): -401.886598
Internal energy at 298.15 K (Hartree): -401.879957
Enthalpy at 298.15 K (Hartree): -401.879013
Free energy at 298.15 K (Hartree): -401.917451
Heat capacity at 298.15 K (cal/mol K): 27.527
Atomization energy at 0 K (kcal/mol): -1762.231642173
Atomization energy at 298.15 K (kcal/mol): -1774.0626968591
Atomization enthalpy at 298.15 K (kcal/mol): -1784.138608872
Atomization free energy at 298.15 K (kcal/mol): -1638.7146531401