Molecule SMILES: COc1[nH]c(cn1)CO
Rotational constants A, B, C (GHz): 6.27738, 0.83644, 0.74821
Dipole moment mu (Debye): 3.3798
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1481.9035
Zero-point vibrational energy (Hartree): 0.136092
Internal energy at 0 K (Hartree): -455.166588
Internal energy at 298.15 K (Hartree): -455.157291
Enthalpy at 298.15 K (Hartree): -455.156347
Free energy at 298.15 K (Hartree): -455.201531
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1652.6478629761
Atomization energy at 298.15 K (kcal/mol): -1661.9224459961
Atomization enthalpy at 298.15 K (kcal/mol): -1671.405362004
Atomization free energy at 298.15 K (kcal/mol): -1537.818736048