Molecule SMILES: O=C1COCC2CC2N1
Rotational constants A, B, C (GHz): 2.63365, 1.59302, 1.08653
Dipole moment mu (Debye): 3.604
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1098.6879
Zero-point vibrational energy (Hartree): 0.150104
Internal energy at 0 K (Hartree): -439.093692
Internal energy at 298.15 K (Hartree): -439.085977
Enthalpy at 298.15 K (Hartree): -439.085033
Free energy at 298.15 K (Hartree): -439.126149
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1755.509138256
Atomization energy at 298.15 K (kcal/mol): -1766.6656207671
Atomization enthalpy at 298.15 K (kcal/mol): -1776.74153278
Atomization free energy at 298.15 K (kcal/mol): -1632.742649987