Molecule SMILES: CC1(C(=O)NCCO1)C
Rotational constants A, B, C (GHz): 2.19452, 1.73876, 1.26468
Dipole moment mu (Debye): 3.2138
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1084.3427
Zero-point vibrational energy (Hartree): 0.171235
Internal energy at 0 K (Hartree): -440.33172
Internal energy at 298.15 K (Hartree): -440.322693
Enthalpy at 298.15 K (Hartree): -440.321749
Free energy at 298.15 K (Hartree): -440.365087
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1904.5312305941
Atomization energy at 298.15 K (kcal/mol): -1916.641526785
Atomization enthalpy at 298.15 K (kcal/mol): -1927.903430808
Atomization free energy at 298.15 K (kcal/mol): -1768.9648137431