Molecule SMILES: CC1OC(=O)NC1(C)C
Rotational constants A, B, C (GHz): 2.34891, 1.49163, 1.16136
Dipole moment mu (Debye): 5.1023
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1149.3445
Zero-point vibrational energy (Hartree): 0.170512
Internal energy at 0 K (Hartree): -440.356854
Internal energy at 298.15 K (Hartree): -440.347708
Enthalpy at 298.15 K (Hartree): -440.346763
Free energy at 298.15 K (Hartree): -440.390144
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -1920.3030418001
Atomization energy at 298.15 K (kcal/mol): -1932.33866442
Atomization enthalpy at 298.15 K (kcal/mol): -1943.599940934
Atomization free energy at 298.15 K (kcal/mol): -1784.688306756