Molecule SMILES: Cc1cnoc1C(C)C
Rotational constants A, B, C (GHz): 2.41518, 1.31598, 1.05322
Dipole moment mu (Debye): 3.2446
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1254.5934
Zero-point vibrational energy (Hartree): 0.169907
Internal energy at 0 K (Hartree): -403.164808
Internal energy at 298.15 K (Hartree): -403.155191
Enthalpy at 298.15 K (Hartree): -403.154247
Free energy at 298.15 K (Hartree): -403.199987
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -1936.4683011491
Atomization energy at 298.15 K (kcal/mol): -1948.2089945391
Atomization enthalpy at 298.15 K (kcal/mol): -1959.470898562
Atomization free energy at 298.15 K (kcal/mol): -1802.2949542781