Molecule SMILES: O=C1COC11C2CC1N2
Rotational constants A, B, C (GHz): 3.1476, 1.62903, 1.23043
Dipole moment mu (Debye): 1.1041
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 991.6534
Zero-point vibrational energy (Hartree): 0.124723
Internal energy at 0 K (Hartree): -437.802877
Internal energy at 298.15 K (Hartree): -437.795774
Enthalpy at 298.15 K (Hartree): -437.79483
Free energy at 298.15 K (Hartree): -437.83459
Heat capacity at 298.15 K (cal/mol K): 27.485
Atomization energy at 0 K (kcal/mol): -1573.3627283351
Atomization energy at 298.15 K (kcal/mol): -1583.126140866
Atomization enthalpy at 298.15 K (kcal/mol): -1592.016060869
Atomization free energy at 298.15 K (kcal/mol): -1463.500335142