Molecule SMILES: COCc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 4.19626, 0.8995, 0.75419
Dipole moment mu (Debye): 2.0916
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1475.0031
Zero-point vibrational energy (Hartree): 0.136026
Internal energy at 0 K (Hartree): -455.164987
Internal energy at 298.15 K (Hartree): -455.155935
Enthalpy at 298.15 K (Hartree): -455.154991
Free energy at 298.15 K (Hartree): -455.199623
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1651.6432210671
Atomization energy at 298.15 K (kcal/mol): -1661.0715437921
Atomization enthalpy at 298.15 K (kcal/mol): -1670.5544598
Atomization free energy at 298.15 K (kcal/mol): -1536.621448876