Molecule SMILES: c1conc1NCCO
Rotational constants A, B, C (GHz): 5.57792, 0.76773, 0.69043
Dipole moment mu (Debye): 4.2954
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1566.2009
Zero-point vibrational energy (Hartree): 0.136649
Internal energy at 0 K (Hartree): -455.124222
Internal energy at 298.15 K (Hartree): -455.115589
Enthalpy at 298.15 K (Hartree): -455.114645
Free energy at 298.15 K (Hartree): -455.158713
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1626.062816682
Atomization energy at 298.15 K (kcal/mol): -1635.754065678
Atomization enthalpy at 298.15 K (kcal/mol): -1645.236981686
Atomization free energy at 298.15 K (kcal/mol): -1510.950055686