Molecule SMILES: O=C1CC2OCC2CN1
Rotational constants A, B, C (GHz): 3.57945, 1.31841, 1.04294
Dipole moment mu (Debye): 4.0475
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1122.6041
Zero-point vibrational energy (Hartree): 0.150496
Internal energy at 0 K (Hartree): -439.109664
Internal energy at 298.15 K (Hartree): -439.102079
Enthalpy at 298.15 K (Hartree): -439.101135
Free energy at 298.15 K (Hartree): -439.14222
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1765.5317120041
Atomization energy at 298.15 K (kcal/mol): -1776.769770685
Atomization enthalpy at 298.15 K (kcal/mol): -1786.845682698
Atomization free energy at 298.15 K (kcal/mol): -1642.827347126