Molecule SMILES: CCn1c(c[nH]c1=O)O
Rotational constants A, B, C (GHz): 2.0822, 1.82926, 1.04835
Dipole moment mu (Debye): 4.4686
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1124.0086
Zero-point vibrational energy (Hartree): 0.135681
Internal energy at 0 K (Hartree): -455.20178
Internal energy at 298.15 K (Hartree): -455.192419
Enthalpy at 298.15 K (Hartree): -455.191474
Free energy at 298.15 K (Hartree): -455.236357
Heat capacity at 298.15 K (cal/mol K): 33.505
Atomization energy at 0 K (kcal/mol): -1674.731159704
Atomization energy at 298.15 K (kcal/mol): -1683.965582148
Atomization enthalpy at 298.15 K (kcal/mol): -1693.4478706471
Atomization free energy at 298.15 K (kcal/mol): -1559.672364482