Molecule SMILES: CC1(COC1=O)OC=N
Rotational constants A, B, C (GHz): 2.64847, 1.246, 1.10788
Dipole moment mu (Debye): 2.8614
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1150.0752
Zero-point vibrational energy (Hartree): 0.122687
Internal energy at 0 K (Hartree): -475.03841
Internal energy at 298.15 K (Hartree): -475.029593
Enthalpy at 298.15 K (Hartree): -475.028649
Free energy at 298.15 K (Hartree): -475.072397
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1584.4859528691
Atomization energy at 298.15 K (kcal/mol): -1593.173187465
Atomization enthalpy at 298.15 K (kcal/mol): -1602.063107468
Atomization free energy at 298.15 K (kcal/mol): -1475.7944914701