Molecule SMILES: CC(C)(c1ncco1)O
Rotational constants A, B, C (GHz): 3.20684, 1.28756, 1.13277
Dipole moment mu (Debye): 1.4583
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1139.9988
Zero-point vibrational energy (Hartree): 0.146315
Internal energy at 0 K (Hartree): -439.12087
Internal energy at 298.15 K (Hartree): -439.111874
Enthalpy at 298.15 K (Hartree): -439.11093
Free energy at 298.15 K (Hartree): -439.154793
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1772.5635778581
Atomization energy at 298.15 K (kcal/mol): -1782.91622134
Atomization enthalpy at 298.15 K (kcal/mol): -1792.992133353
Atomization free energy at 298.15 K (kcal/mol): -1650.717017783