Molecule SMILES: CC1COCC2NC12
Rotational constants A, B, C (GHz): 3.10778, 2.16182, 1.47412
Dipole moment mu (Debye): 1.9952
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 897.3151
Zero-point vibrational energy (Hartree): 0.167942
Internal energy at 0 K (Hartree): -365.043911
Internal energy at 298.15 K (Hartree): -365.036615
Enthalpy at 298.15 K (Hartree): -365.035671
Free energy at 298.15 K (Hartree): -365.075174
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1764.452396524
Atomization energy at 298.15 K (kcal/mol): -1776.76035805
Atomization enthalpy at 298.15 K (kcal/mol): -1787.429893577
Atomization free energy at 298.15 K (kcal/mol): -1636.948842814