Molecule SMILES: N=C1OC2CC3CNC123
Rotational constants A, B, C (GHz): 2.93742, 1.73556, 1.29138
Dipole moment mu (Debye): 3.5299
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 984.1053
Zero-point vibrational energy (Hartree): 0.138206
Internal energy at 0 K (Hartree): -417.955652
Internal energy at 298.15 K (Hartree): -417.948705
Enthalpy at 298.15 K (Hartree): -417.947761
Free energy at 298.15 K (Hartree): -417.98693
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1656.959477315
Atomization energy at 298.15 K (kcal/mol): -1667.709333994
Atomization enthalpy at 298.15 K (kcal/mol): -1677.192250002
Atomization free energy at 298.15 K (kcal/mol): -1540.086553574