Molecule SMILES: O=C1C2CC11OCC1N2
Rotational constants A, B, C (GHz): 2.5163, 1.98085, 1.64401
Dipole moment mu (Debye): 2.4192
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 876.8472
Zero-point vibrational energy (Hartree): 0.125839
Internal energy at 0 K (Hartree): -437.798913
Internal energy at 298.15 K (Hartree): -437.792219
Enthalpy at 298.15 K (Hartree): -437.791275
Free energy at 298.15 K (Hartree): -437.829789
Heat capacity at 298.15 K (cal/mol K): 27.07
Atomization energy at 0 K (kcal/mol): -1570.8752826591
Atomization energy at 298.15 K (kcal/mol): -1580.8953463711
Atomization enthalpy at 298.15 K (kcal/mol): -1589.785266374
Atomization free energy at 298.15 K (kcal/mol): -1460.4876644331