Molecule SMILES: CC1OCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.61678, 1.77795, 1.18429
Dipole moment mu (Debye): 3.4512
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1048.1452
Zero-point vibrational energy (Hartree): 0.148312
Internal energy at 0 K (Hartree): -439.085986
Internal energy at 298.15 K (Hartree): -439.077995
Enthalpy at 298.15 K (Hartree): -439.077051
Free energy at 298.15 K (Hartree): -439.118497
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1750.6735539021
Atomization energy at 298.15 K (kcal/mol): -1761.656843929
Atomization enthalpy at 298.15 K (kcal/mol): -1771.732755942
Atomization free energy at 298.15 K (kcal/mol): -1627.940951119