Molecule SMILES: CC(C)c1c(nno1)O
Rotational constants A, B, C (GHz): 2.61507, 1.29016, 1.06496
Dipole moment mu (Debye): 2.9047
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1187.7246
Zero-point vibrational energy (Hartree): 0.13436
Internal energy at 0 K (Hartree): -455.132311
Internal energy at 298.15 K (Hartree): -455.123319
Enthalpy at 298.15 K (Hartree): -455.122374
Free energy at 298.15 K (Hartree): -455.166554
Heat capacity at 298.15 K (cal/mol K): 32.539
Atomization energy at 0 K (kcal/mol): -1631.1387369831
Atomization energy at 298.15 K (kcal/mol): -1640.604710248
Atomization enthalpy at 298.15 K (kcal/mol): -1650.0869987471
Atomization free energy at 298.15 K (kcal/mol): -1515.8703537551