Molecule SMILES: C1NC11C2CC3OC2C13
Rotational constants A, B, C (GHz): 3.98542, 1.50282, 1.39178
Dipole moment mu (Debye): 1.8947
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 962.3112
Zero-point vibrational energy (Hartree): 0.150375
Internal energy at 0 K (Hartree): -401.868035
Internal energy at 298.15 K (Hartree): -401.861635
Enthalpy at 298.15 K (Hartree): -401.860691
Free energy at 298.15 K (Hartree): -401.898566
Heat capacity at 298.15 K (cal/mol K): 27.143
Atomization energy at 0 K (kcal/mol): -1750.5831926061
Atomization energy at 298.15 K (kcal/mol): -1762.565476961
Atomization enthalpy at 298.15 K (kcal/mol): -1772.641388974
Atomization free energy at 298.15 K (kcal/mol): -1626.8641456751