Molecule SMILES: C1CC23NC2(C1)C1OC31
Rotational constants A, B, C (GHz): 3.14695, 1.68681, 1.66685
Dipole moment mu (Debye): 0.9786
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 907.1929
Zero-point vibrational energy (Hartree): 0.150391
Internal energy at 0 K (Hartree): -401.877935
Internal energy at 298.15 K (Hartree): -401.871306
Enthalpy at 298.15 K (Hartree): -401.870362
Free energy at 298.15 K (Hartree): -401.908586
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1756.795531706
Atomization energy at 298.15 K (kcal/mol): -1768.6341165001
Atomization enthalpy at 298.15 K (kcal/mol): -1778.710028513
Atomization free energy at 298.15 K (kcal/mol): -1633.1517858551