Molecule SMILES: CC12OCC3C1C1C2N31
Rotational constants A, B, C (GHz): 2.71073, 2.31837, 1.63626
Dipole moment mu (Debye): 1.6791
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 866.3828
Zero-point vibrational energy (Hartree): 0.149488
Internal energy at 0 K (Hartree): -401.891245
Internal energy at 298.15 K (Hartree): -401.884619
Enthalpy at 298.15 K (Hartree): -401.883675
Free energy at 298.15 K (Hartree): -401.921781
Heat capacity at 298.15 K (cal/mol K): 27.681
Atomization energy at 0 K (kcal/mol): -1765.1476764961
Atomization energy at 298.15 K (kcal/mol): -1776.988143817
Atomization enthalpy at 298.15 K (kcal/mol): -1787.06405583
Atomization free energy at 298.15 K (kcal/mol): -1641.43176711