Molecule SMILES: CC1=NCCCOCO1
Rotational constants A, B, C (GHz): 2.39921, 1.64777, 1.14334
Dipole moment mu (Debye): 1.5413
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1128.3684
Zero-point vibrational energy (Hartree): 0.171877
Internal energy at 0 K (Hartree): -440.292902
Internal energy at 298.15 K (Hartree): -440.284329
Enthalpy at 298.15 K (Hartree): -440.283385
Free energy at 298.15 K (Hartree): -440.325905
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1880.1725862321
Atomization energy at 298.15 K (kcal/mol): -1892.5677715091
Atomization enthalpy at 298.15 K (kcal/mol): -1903.829675532
Atomization free energy at 298.15 K (kcal/mol): -1744.377756105