Molecule SMILES: N=C1CN2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.49809, 1.6528, 1.37772
Dipole moment mu (Debye): 3.4356
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 944.2325
Zero-point vibrational energy (Hartree): 0.138896
Internal energy at 0 K (Hartree): -417.973224
Internal energy at 298.15 K (Hartree): -417.966611
Enthalpy at 298.15 K (Hartree): -417.965667
Free energy at 298.15 K (Hartree): -418.004285
Heat capacity at 298.15 K (cal/mol K): 26.972
Atomization energy at 0 K (kcal/mol): -1667.986065463
Atomization energy at 298.15 K (kcal/mol): -1678.945510148
Atomization enthalpy at 298.15 K (kcal/mol): -1688.428426156
Atomization free energy at 298.15 K (kcal/mol): -1550.976972269