Molecule SMILES: CC(O)C1=NCCCO1
Rotational constants A, B, C (GHz): 3.13433, 1.18673, 0.95489
Dipole moment mu (Debye): 3.9888
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1283.0778
Zero-point vibrational energy (Hartree): 0.171722
Internal energy at 0 K (Hartree): -440.310962
Internal energy at 298.15 K (Hartree): -440.302023
Enthalpy at 298.15 K (Hartree): -440.301079
Free energy at 298.15 K (Hartree): -440.344864
Heat capacity at 298.15 K (cal/mol K): 33.505
Atomization energy at 0 K (kcal/mol): -1891.5053987721
Atomization energy at 298.15 K (kcal/mol): -1903.6709157551
Atomization enthalpy at 298.15 K (kcal/mol): -1914.932819778
Atomization free energy at 298.15 K (kcal/mol): -1756.274699236