Molecule SMILES: COC1(C)CC2NC2C1
Rotational constants A, B, C (GHz): 3.17147, 1.18341, 1.13378
Dipole moment mu (Debye): 2.2776
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1216.0199
Zero-point vibrational energy (Hartree): 0.194492
Internal energy at 0 K (Hartree): -404.324809
Internal energy at 298.15 K (Hartree): -404.315856
Enthalpy at 298.15 K (Hartree): -404.314912
Free energy at 298.15 K (Hartree): -404.358262
Heat capacity at 298.15 K (cal/mol K): 34.994
Atomization energy at 0 K (kcal/mol): -2036.5277487441
Atomization energy at 298.15 K (kcal/mol): -2050.462213598
Atomization enthalpy at 298.15 K (kcal/mol): -2062.910109631
Atomization free energy at 298.15 K (kcal/mol): -1887.9003595671