Molecule SMILES: C1COCCNCC1=O
Rotational constants A, B, C (GHz): 2.05875, 1.68421, 1.16864
Dipole moment mu (Debye): 1.7147
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1116.9934
Zero-point vibrational energy (Hartree): 0.172731
Internal energy at 0 K (Hartree): -440.279699
Internal energy at 298.15 K (Hartree): -440.271253
Enthalpy at 298.15 K (Hartree): -440.270309
Free energy at 298.15 K (Hartree): -440.312753
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1871.8875849051
Atomization energy at 298.15 K (kcal/mol): -1884.362463825
Atomization enthalpy at 298.15 K (kcal/mol): -1895.624367848
Atomization free energy at 298.15 K (kcal/mol): -1736.124757737