Molecule SMILES: CC1(CCO)NC1CO
Rotational constants A, B, C (GHz): 3.04528, 0.88334, 0.77394
Dipole moment mu (Debye): 3.8103
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1544.2092
Zero-point vibrational energy (Hartree): 0.192907
Internal energy at 0 K (Hartree): -441.452177
Internal energy at 298.15 K (Hartree): -441.441573
Enthalpy at 298.15 K (Hartree): -441.440628
Free energy at 298.15 K (Hartree): -441.488422
Heat capacity at 298.15 K (cal/mol K): 38.551
Atomization energy at 0 K (kcal/mol): -1979.7764622931
Atomization energy at 298.15 K (kcal/mol): -1992.674282279
Atomization enthalpy at 298.15 K (kcal/mol): -2005.1215508031
Atomization free energy at 298.15 K (kcal/mol): -1832.6450545721