Molecule SMILES: CC1COC(=O)NC1C
Rotational constants A, B, C (GHz): 2.37358, 1.50021, 1.12653
Dipole moment mu (Debye): 5.331
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1154.6657
Zero-point vibrational energy (Hartree): 0.172073
Internal energy at 0 K (Hartree): -440.345831
Internal energy at 298.15 K (Hartree): -440.336869
Enthalpy at 298.15 K (Hartree): -440.335925
Free energy at 298.15 K (Hartree): -440.379452
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -1913.386010093
Atomization energy at 298.15 K (kcal/mol): -1925.537094369
Atomization enthalpy at 298.15 K (kcal/mol): -1936.798998392
Atomization free energy at 298.15 K (kcal/mol): -1777.978980528