Molecule SMILES: O=C1COC2=NCCC12
Rotational constants A, B, C (GHz): 2.99383, 1.63783, 1.11773
Dipole moment mu (Debye): 1.6763
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1039.2643
Zero-point vibrational energy (Hartree): 0.1262
Internal energy at 0 K (Hartree): -437.9173
Internal energy at 298.15 K (Hartree): -437.910212
Enthalpy at 298.15 K (Hartree): -437.909268
Free energy at 298.15 K (Hartree): -437.949128
Heat capacity at 298.15 K (cal/mol K): 27.073
Atomization energy at 0 K (kcal/mol): -1645.1641906421
Atomization energy at 298.15 K (kcal/mol): -1654.937015808
Atomization enthalpy at 298.15 K (kcal/mol): -1663.826935811
Atomization free energy at 298.15 K (kcal/mol): -1535.373960984