Molecule SMILES: CC(C)(C)c1cnco1
Rotational constants A, B, C (GHz): 3.11282, 1.23379, 1.09829
Dipole moment mu (Debye): 2.1021
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1199.2004
Zero-point vibrational energy (Hartree): 0.170563
Internal energy at 0 K (Hartree): -403.194899
Internal energy at 298.15 K (Hartree): -403.185844
Enthalpy at 298.15 K (Hartree): -403.1849
Free energy at 298.15 K (Hartree): -403.228524
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1955.3506744681
Atomization energy at 298.15 K (kcal/mol): -1967.444027916
Atomization enthalpy at 298.15 K (kcal/mol): -1978.705931939
Atomization free energy at 298.15 K (kcal/mol): -1820.2021786111