Molecule SMILES: CC1(C(N1C=O)(C)C)C
Rotational constants A, B, C (GHz): 1.96206, 1.44684, 1.19796
Dipole moment mu (Debye): 3.7383
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1218.845
Zero-point vibrational energy (Hartree): 0.190212
Internal energy at 0 K (Hartree): -404.36401
Internal energy at 298.15 K (Hartree): -404.35307
Enthalpy at 298.15 K (Hartree): -404.352125
Free energy at 298.15 K (Hartree): -404.39935
Heat capacity at 298.15 K (cal/mol K): 39.678
Atomization energy at 0 K (kcal/mol): -2061.126729053
Atomization energy at 298.15 K (kcal/mol): -2073.8143335241
Atomization enthalpy at 298.15 K (kcal/mol): -2086.261602048
Atomization free energy at 298.15 K (kcal/mol): -1913.683449359