Molecule SMILES: O=CCN=C1OC2CC12
Rotational constants A, B, C (GHz): 6.88875, 0.73178, 0.70075
Dipole moment mu (Debye): 4.8841
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1560.306
Zero-point vibrational energy (Hartree): 0.122251
Internal energy at 0 K (Hartree): -437.851993
Internal energy at 298.15 K (Hartree): -437.843633
Enthalpy at 298.15 K (Hartree): -437.842689
Free energy at 298.15 K (Hartree): -437.886688
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1604.183460379
Atomization energy at 298.15 K (kcal/mol): -1613.1580940971
Atomization enthalpy at 298.15 K (kcal/mol): -1622.0480141
Atomization free energy at 298.15 K (kcal/mol): -1496.192299024