Molecule SMILES: O=C1NC2CCC2O1
Rotational constants A, B, C (GHz): 4.77041, 1.82346, 1.54107
Dipole moment mu (Debye): 4.8979
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 819.2982
Zero-point vibrational energy (Hartree): 0.121332
Internal energy at 0 K (Hartree): -399.842686
Internal energy at 298.15 K (Hartree): -399.836254
Enthalpy at 298.15 K (Hartree): -399.83531
Free energy at 298.15 K (Hartree): -399.873541
Heat capacity at 298.15 K (cal/mol K): 24.534
Atomization energy at 0 K (kcal/mol): -1502.191285064
Atomization energy at 298.15 K (kcal/mol): -1511.486575881
Atomization enthalpy at 298.15 K (kcal/mol): -1519.784127388
Atomization free energy at 298.15 K (kcal/mol): -1400.917607554