Molecule SMILES: CC12COCC1OC=N2
Rotational constants A, B, C (GHz): 2.26147, 2.03762, 1.5119
Dipole moment mu (Debye): 1.9912
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 946.7441
Zero-point vibrational energy (Hartree): 0.149713
Internal energy at 0 K (Hartree): -439.111356
Internal energy at 298.15 K (Hartree): -439.10396
Enthalpy at 298.15 K (Hartree): -439.103016
Free energy at 298.15 K (Hartree): -439.143024
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1766.5934572321
Atomization energy at 298.15 K (kcal/mol): -1777.950115114
Atomization enthalpy at 298.15 K (kcal/mol): -1788.0260271271
Atomization free energy at 298.15 K (kcal/mol): -1643.3318643621