Molecule SMILES: CCc1c(coc1N)O
Rotational constants A, B, C (GHz): 1.95426, 1.70354, 0.97676
Dipole moment mu (Debye): 2.8367
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.1752
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1209.4408
Zero-point vibrational energy (Hartree): 0.146683
Internal energy at 0 K (Hartree): -439.110148
Internal energy at 298.15 K (Hartree): -439.100451
Enthalpy at 298.15 K (Hartree): -439.099507
Free energy at 298.15 K (Hartree): -439.145192
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1765.83542636
Atomization energy at 298.15 K (kcal/mol): -1775.7481860331
Atomization enthalpy at 298.15 K (kcal/mol): -1785.8240980461
Atomization free energy at 298.15 K (kcal/mol): -1644.6923038741