Molecule SMILES: O=C1CC2COCC2N1
Rotational constants A, B, C (GHz): 3.27114, 1.37941, 1.19261
Dipole moment mu (Debye): 4.0425
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1066.0651
Zero-point vibrational energy (Hartree): 0.151189
Internal energy at 0 K (Hartree): -439.13898
Internal energy at 298.15 K (Hartree): -439.131585
Enthalpy at 298.15 K (Hartree): -439.130641
Free energy at 298.15 K (Hartree): -439.172013
Heat capacity at 298.15 K (cal/mol K): 28.314
Atomization energy at 0 K (kcal/mol): -1783.9277658481
Atomization energy at 298.15 K (kcal/mol): -1795.285051239
Atomization enthalpy at 298.15 K (kcal/mol): -1805.3609632521
Atomization free energy at 298.15 K (kcal/mol): -1661.5227227631