Molecule SMILES: OCC1(O)C2NC2C1O
Rotational constants A, B, C (GHz): 2.41686, 1.57353, 1.31576
Dipole moment mu (Debye): 2.7111
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1028.6955
Zero-point vibrational energy (Hartree): 0.147948
Internal energy at 0 K (Hartree): -476.164208
Internal energy at 298.15 K (Hartree): -476.155898
Enthalpy at 298.15 K (Hartree): -476.154954
Free energy at 298.15 K (Hartree): -476.19674
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1663.082710137
Atomization energy at 298.15 K (kcal/mol): -1673.865197284
Atomization enthalpy at 298.15 K (kcal/mol): -1683.941109297
Atomization free energy at 298.15 K (kcal/mol): -1540.107261371