Molecule SMILES: O=C1CN2CCOCC12
Rotational constants A, B, C (GHz): 2.95018, 1.56402, 1.29796
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1011.8003
Zero-point vibrational energy (Hartree): 0.149087
Internal energy at 0 K (Hartree): -439.068595
Internal energy at 298.15 K (Hartree): -439.061053
Enthalpy at 298.15 K (Hartree): -439.060109
Free energy at 298.15 K (Hartree): -439.100784
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1739.7605448831
Atomization energy at 298.15 K (kcal/mol): -1751.025586451
Atomization enthalpy at 298.15 K (kcal/mol): -1761.101498464
Atomization free energy at 298.15 K (kcal/mol): -1616.825884202