Molecule SMILES: OCC12CC1C(=N)O2
Rotational constants A, B, C (GHz): 4.6762, 1.47702, 1.28186
Dipole moment mu (Debye): 1.3817
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 943.357
Zero-point vibrational energy (Hartree): 0.118579
Internal energy at 0 K (Hartree): -399.762927
Internal energy at 298.15 K (Hartree): -399.755578
Enthalpy at 298.15 K (Hartree): -399.754634
Free energy at 298.15 K (Hartree): -399.79482
Heat capacity at 298.15 K (cal/mol K): 27.417
Atomization energy at 0 K (kcal/mol): -1452.1417947331
Atomization energy at 298.15 K (kcal/mol): -1460.861659797
Atomization enthalpy at 298.15 K (kcal/mol): -1469.159211304
Atomization free energy at 298.15 K (kcal/mol): -1351.5194715651