Molecule SMILES: C1OC2C3CN(C3)C12
Rotational constants A, B, C (GHz): 4.2964, 2.27215, 2.09077
Dipole moment mu (Debye): 1.2155
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 717.8026
Zero-point vibrational energy (Hartree): 0.14614
Internal energy at 0 K (Hartree): -363.796134
Internal energy at 298.15 K (Hartree): -363.790651
Enthalpy at 298.15 K (Hartree): -363.789707
Free energy at 298.15 K (Hartree): -363.825393
Heat capacity at 298.15 K (cal/mol K): 23.332
Atomization energy at 0 K (kcal/mol): -1609.312718945
Atomization energy at 298.15 K (kcal/mol): -1620.9812488
Atomization enthalpy at 298.15 K (kcal/mol): -1630.464792317
Atomization free energy at 298.15 K (kcal/mol): -1493.922598971