Molecule SMILES: CC12CC(=O)OCC1N2
Rotational constants A, B, C (GHz): 2.83231, 1.49678, 1.14907
Dipole moment mu (Debye): 3.6325
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1087.4894
Zero-point vibrational energy (Hartree): 0.148572
Internal energy at 0 K (Hartree): -439.108314
Internal energy at 298.15 K (Hartree): -439.100267
Enthalpy at 298.15 K (Hartree): -439.099323
Free energy at 298.15 K (Hartree): -439.140862
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1764.6845748541
Atomization energy at 298.15 K (kcal/mol): -1775.632724377
Atomization enthalpy at 298.15 K (kcal/mol): -1785.7086363901
Atomization free energy at 298.15 K (kcal/mol): -1641.9751899041