Molecule SMILES: OCC1CNC1=O
Rotational constants A, B, C (GHz): 4.26696, 2.44037, 1.66658
Dipole moment mu (Debye): 4.2483
Isotropic polarizability alpha (Bohr^3): 54.09
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 721.9585
Zero-point vibrational energy (Hartree): 0.114409
Internal energy at 0 K (Hartree): -361.728609
Internal energy at 298.15 K (Hartree): -361.721789
Enthalpy at 298.15 K (Hartree): -361.720845
Free energy at 298.15 K (Hartree): -361.759518
Heat capacity at 298.15 K (cal/mol K): 24.474
Atomization energy at 0 K (kcal/mol): -1334.4549918191
Atomization energy at 298.15 K (kcal/mol): -1342.6176288911
Atomization enthalpy at 298.15 K (kcal/mol): -1350.322811902
Atomization free energy at 298.15 K (kcal/mol): -1242.3423182