Molecule SMILES: CC12NC1COCC2O
Rotational constants A, B, C (GHz): 2.24243, 1.75411, 1.23012
Dipole moment mu (Debye): 2.5871
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1078.3051
Zero-point vibrational energy (Hartree): 0.172417
Internal energy at 0 K (Hartree): -440.265001
Internal energy at 298.15 K (Hartree): -440.256618
Enthalpy at 298.15 K (Hartree): -440.255673
Free energy at 298.15 K (Hartree): -440.297533
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1862.664457623
Atomization energy at 298.15 K (kcal/mol): -1875.17886961
Atomization enthalpy at 298.15 K (kcal/mol): -1886.440146124
Atomization free energy at 298.15 K (kcal/mol): -1726.574070757