Molecule SMILES: CC12OC3C1NC23CO
Rotational constants A, B, C (GHz): 2.77953, 1.35933, 1.30135
Dipole moment mu (Debye): 1.5761
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1075.5306
Zero-point vibrational energy (Hartree): 0.14613
Internal energy at 0 K (Hartree): -438.969238
Internal energy at 298.15 K (Hartree): -438.960779
Enthalpy at 298.15 K (Hartree): -438.959835
Free energy at 298.15 K (Hartree): -439.00236
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1677.4131331701
Atomization energy at 298.15 K (kcal/mol): -1688.102748985
Atomization enthalpy at 298.15 K (kcal/mol): -1698.178660998
Atomization free energy at 298.15 K (kcal/mol): -1555.063938386