Molecule SMILES: COc1cn[nH]c1CO
Rotational constants A, B, C (GHz): 2.72621, 1.2497, 0.87402
Dipole moment mu (Debye): 2.7482
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1290.7352
Zero-point vibrational energy (Hartree): 0.136577
Internal energy at 0 K (Hartree): -455.139651
Internal energy at 298.15 K (Hartree): -455.1306
Enthalpy at 298.15 K (Hartree): -455.129655
Free energy at 298.15 K (Hartree): -455.174351
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -1635.7446530431
Atomization energy at 298.15 K (kcal/mol): -1645.173603277
Atomization enthalpy at 298.15 K (kcal/mol): -1654.655891776
Atomization free energy at 298.15 K (kcal/mol): -1520.7630414281