Molecule SMILES: CC(C)NC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.76904, 0.95138, 0.86771
Dipole moment mu (Debye): 2.4559
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1458.1328
Zero-point vibrational energy (Hartree): 0.169254
Internal energy at 0 K (Hartree): -440.303306
Internal energy at 298.15 K (Hartree): -440.29331
Enthalpy at 298.15 K (Hartree): -440.292366
Free energy at 298.15 K (Hartree): -440.339659
Heat capacity at 298.15 K (cal/mol K): 35.711
Atomization energy at 0 K (kcal/mol): -1886.7011898681
Atomization energy at 298.15 K (kcal/mol): -1898.2034298381
Atomization enthalpy at 298.15 K (kcal/mol): -1909.465333861
Atomization free energy at 298.15 K (kcal/mol): -1753.008514891