Molecule SMILES: O=C1NCC2CC2O1
Rotational constants A, B, C (GHz): 4.01181, 2.0396, 1.56198
Dipole moment mu (Debye): 4.9356
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 805.3192
Zero-point vibrational energy (Hartree): 0.121623
Internal energy at 0 K (Hartree): -399.82939
Internal energy at 298.15 K (Hartree): -399.822945
Enthalpy at 298.15 K (Hartree): -399.822001
Free energy at 298.15 K (Hartree): -399.860031
Heat capacity at 298.15 K (cal/mol K): 24.878
Atomization energy at 0 K (kcal/mol): -1493.8479254
Atomization energy at 298.15 K (kcal/mol): -1503.1350586
Atomization enthalpy at 298.15 K (kcal/mol): -1511.432610107
Atomization free energy at 298.15 K (kcal/mol): -1392.439960964