Molecule SMILES: O=C1COC2CCC2N1
Rotational constants A, B, C (GHz): 3.54007, 1.37877, 1.09667
Dipole moment mu (Debye): 3.7609
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1098.3555
Zero-point vibrational energy (Hartree): 0.150072
Internal energy at 0 K (Hartree): -439.109546
Internal energy at 298.15 K (Hartree): -439.102054
Enthalpy at 298.15 K (Hartree): -439.10111
Free energy at 298.15 K (Hartree): -439.141702
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1765.4576659421
Atomization energy at 298.15 K (kcal/mol): -1776.7540829601
Atomization enthalpy at 298.15 K (kcal/mol): -1786.829994973
Atomization free energy at 298.15 K (kcal/mol): -1642.5022974641