Molecule SMILES: OC1COC2C3CC12N3
Rotational constants A, B, C (GHz): 2.72313, 1.76848, 1.351
Dipole moment mu (Debye): 0.7479
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 972.2077
Zero-point vibrational energy (Hartree): 0.149222
Internal energy at 0 K (Hartree): -438.976473
Internal energy at 298.15 K (Hartree): -438.969187
Enthalpy at 298.15 K (Hartree): -438.968243
Free energy at 298.15 K (Hartree): -439.008217
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1681.9531607851
Atomization energy at 298.15 K (kcal/mol): -1693.378844657
Atomization enthalpy at 298.15 K (kcal/mol): -1703.45475667
Atomization free energy at 298.15 K (kcal/mol): -1558.739258599