Molecule SMILES: c1coc(n1)NCCO
Rotational constants A, B, C (GHz): 5.63754, 0.79681, 0.71439
Dipole moment mu (Debye): 2.501
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1532.2483
Zero-point vibrational energy (Hartree): 0.137106
Internal energy at 0 K (Hartree): -455.166485
Internal energy at 298.15 K (Hartree): -455.15787
Enthalpy at 298.15 K (Hartree): -455.156926
Free energy at 298.15 K (Hartree): -455.200842
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1652.583229549
Atomization energy at 298.15 K (kcal/mol): -1662.285773707
Atomization enthalpy at 298.15 K (kcal/mol): -1671.768689715
Atomization free energy at 298.15 K (kcal/mol): -1537.386382347