Molecule SMILES: OCC1N=C2OC3C1C23
Rotational constants A, B, C (GHz): 4.04346, 1.29688, 1.18132
Dipole moment mu (Debye): 4.0011
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1041.5574
Zero-point vibrational energy (Hartree): 0.123133
Internal energy at 0 K (Hartree): -437.737487
Internal energy at 298.15 K (Hartree): -437.730234
Enthalpy at 298.15 K (Hartree): -437.72929
Free energy at 298.15 K (Hartree): -437.769251
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1532.329914825
Atomization energy at 298.15 K (kcal/mol): -1541.999201006
Atomization enthalpy at 298.15 K (kcal/mol): -1550.889121009
Atomization free energy at 298.15 K (kcal/mol): -1422.499524591