Molecule SMILES: COC1(C)CC2NC12
Rotational constants A, B, C (GHz): 3.50043, 1.74434, 1.54858
Dipole moment mu (Debye): 2.0772
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 922.6785
Zero-point vibrational energy (Hartree): 0.164501
Internal energy at 0 K (Hartree): -365.003682
Internal energy at 298.15 K (Hartree): -364.995532
Enthalpy at 298.15 K (Hartree): -364.994588
Free energy at 298.15 K (Hartree): -365.035809
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1739.2083369631
Atomization energy at 298.15 K (kcal/mol): -1750.980405803
Atomization enthalpy at 298.15 K (kcal/mol): -1761.64994133
Atomization free energy at 298.15 K (kcal/mol): -1612.246951029