Molecule SMILES: CC1=NCC(CCO)O1
Rotational constants A, B, C (GHz): 3.40996, 0.86733, 0.74355
Dipole moment mu (Debye): 2.2114
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1552.4688
Zero-point vibrational energy (Hartree): 0.170446
Internal energy at 0 K (Hartree): -440.309272
Internal energy at 298.15 K (Hartree): -440.299569
Enthalpy at 298.15 K (Hartree): -440.298625
Free energy at 298.15 K (Hartree): -440.344934
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1890.4449085621
Atomization energy at 298.15 K (kcal/mol): -1902.1310086691
Atomization enthalpy at 298.15 K (kcal/mol): -1913.392912692
Atomization free energy at 298.15 K (kcal/mol): -1756.3186248661