Molecule SMILES: C1CC23COC2=NCC13
Rotational constants A, B, C (GHz): 2.72022, 1.93384, 1.33387
Dipole moment mu (Debye): 3.8377
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 970.377
Zero-point vibrational energy (Hartree): 0.150139
Internal energy at 0 K (Hartree): -401.909168
Internal energy at 298.15 K (Hartree): -401.902161
Enthalpy at 298.15 K (Hartree): -401.901217
Free energy at 298.15 K (Hartree): -401.940707
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1776.3945203031
Atomization energy at 298.15 K (kcal/mol): -1787.995906695
Atomization enthalpy at 298.15 K (kcal/mol): -1798.071818708
Atomization free energy at 298.15 K (kcal/mol): -1653.308002444