Molecule SMILES: CCc1coc(c1N)O
Rotational constants A, B, C (GHz): 2.94825, 1.21744, 0.92771
Dipole moment mu (Debye): 0.3904
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1271.4795
Zero-point vibrational energy (Hartree): 0.146914
Internal energy at 0 K (Hartree): -439.109232
Internal energy at 298.15 K (Hartree): -439.099635
Enthalpy at 298.15 K (Hartree): -439.098691
Free energy at 298.15 K (Hartree): -439.143779
Heat capacity at 298.15 K (cal/mol K): 34.751
Atomization energy at 0 K (kcal/mol): -1765.2606281161
Atomization energy at 298.15 K (kcal/mol): -1775.236138689
Atomization enthalpy at 298.15 K (kcal/mol): -1785.312050702
Atomization free energy at 298.15 K (kcal/mol): -1643.805633657