Molecule SMILES: OC12CC1(O)C(=N)OC2
Rotational constants A, B, C (GHz): 2.53652, 1.77045, 1.2829
Dipole moment mu (Debye): 1.0653
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 981.3363
Zero-point vibrational energy (Hartree): 0.123541
Internal energy at 0 K (Hartree): -475.016221
Internal energy at 298.15 K (Hartree): -475.007941
Enthalpy at 298.15 K (Hartree): -475.006996
Free energy at 298.15 K (Hartree): -475.048732
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1570.5621556681
Atomization energy at 298.15 K (kcal/mol): -1579.5863625971
Atomization enthalpy at 298.15 K (kcal/mol): -1588.4756550911
Atomization free energy at 298.15 K (kcal/mol): -1460.944490985