Molecule SMILES: CC(C)c1cnco1
Rotational constants A, B, C (GHz): 4.42948, 1.39518, 1.38046
Dipole moment mu (Debye): 2.1004
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 985.0918
Zero-point vibrational energy (Hartree): 0.142912
Internal energy at 0 K (Hartree): -363.90563
Internal energy at 298.15 K (Hartree): -363.897853
Enthalpy at 298.15 K (Hartree): -363.896909
Free energy at 298.15 K (Hartree): -363.938086
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1678.022444409
Atomization energy at 298.15 K (kcal/mol): -1688.2514686181
Atomization enthalpy at 298.15 K (kcal/mol): -1697.735012135
Atomization free energy at 298.15 K (kcal/mol): -1564.6384707081