Molecule SMILES: O=C1OCC2C3CC12N3
Rotational constants A, B, C (GHz): 2.97543, 1.7811, 1.36794
Dipole moment mu (Debye): 4.7495
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 931.0851
Zero-point vibrational energy (Hartree): 0.126982
Internal energy at 0 K (Hartree): -437.814585
Internal energy at 298.15 K (Hartree): -437.808151
Enthalpy at 298.15 K (Hartree): -437.807207
Free energy at 298.15 K (Hartree): -437.845336
Heat capacity at 298.15 K (cal/mol K): 26.111
Atomization energy at 0 K (kcal/mol): -1580.7096037071
Atomization energy at 298.15 K (kcal/mol): -1590.8928197591
Atomization enthalpy at 298.15 K (kcal/mol): -1599.782739762
Atomization free energy at 298.15 K (kcal/mol): -1470.243546856