Molecule SMILES: CC(C)(C)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.15869, 1.07445, 1.00938
Dipole moment mu (Debye): 2.8488
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1314.157
Zero-point vibrational energy (Hartree): 0.192353
Internal energy at 0 K (Hartree): -404.365099
Internal energy at 298.15 K (Hartree): -404.355227
Enthalpy at 298.15 K (Hartree): -404.354283
Free energy at 298.15 K (Hartree): -404.399499
Heat capacity at 298.15 K (cal/mol K): 37.572
Atomization energy at 0 K (kcal/mol): -2061.8100863541
Atomization energy at 298.15 K (kcal/mol): -2075.1678704371
Atomization enthalpy at 298.15 K (kcal/mol): -2087.61576647
Atomization free energy at 298.15 K (kcal/mol): -1913.7769482001