Molecule SMILES: CC1OC1(C)CNC=O
Rotational constants A, B, C (GHz): 4.27757, 0.80741, 0.76566
Dipole moment mu (Debye): 2.8262
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1540.9579
Zero-point vibrational energy (Hartree): 0.168594
Internal energy at 0 K (Hartree): -440.303274
Internal energy at 298.15 K (Hartree): -440.292994
Enthalpy at 298.15 K (Hartree): -440.29205
Free energy at 298.15 K (Hartree): -440.339655
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -1886.6811095801
Atomization energy at 298.15 K (kcal/mol): -1898.005136994
Atomization enthalpy at 298.15 K (kcal/mol): -1909.267041017
Atomization free energy at 298.15 K (kcal/mol): -1753.0060048551