Molecule SMILES: CC(C)(c1nnon1)O
Rotational constants A, B, C (GHz): 3.27253, 1.25246, 1.11876
Dipole moment mu (Debye): 2.2376
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1113.6654
Zero-point vibrational energy (Hartree): 0.121649
Internal energy at 0 K (Hartree): -471.154247
Internal energy at 298.15 K (Hartree): -471.145549
Enthalpy at 298.15 K (Hartree): -471.144605
Free energy at 298.15 K (Hartree): -471.187854
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1496.299603063
Atomization energy at 298.15 K (kcal/mol): -1505.060883721
Atomization enthalpy at 298.15 K (kcal/mol): -1513.950803724
Atomization free energy at 298.15 K (kcal/mol): -1387.0094980781