Molecule SMILES: O=C1COCC11CN1
Rotational constants A, B, C (GHz): 3.1738, 2.27023, 1.50762
Dipole moment mu (Debye): 0.8797
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 822.3618
Zero-point vibrational energy (Hartree): 0.119944
Internal energy at 0 K (Hartree): -399.788222
Internal energy at 298.15 K (Hartree): -399.781365
Enthalpy at 298.15 K (Hartree): -399.780421
Free energy at 298.15 K (Hartree): -399.819385
Heat capacity at 298.15 K (cal/mol K): 25.524
Atomization energy at 0 K (kcal/mol): -1468.0146348881
Atomization energy at 298.15 K (kcal/mol): -1477.04323438
Atomization enthalpy at 298.15 K (kcal/mol): -1485.340785887
Atomization free energy at 298.15 K (kcal/mol): -1366.93423015