Molecule SMILES: CC1OC11C2CN2C1=O
Rotational constants A, B, C (GHz): 2.7994, 1.49985, 1.15777
Dipole moment mu (Debye): 4.6963
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1071.5249
Zero-point vibrational energy (Hartree): 0.122767
Internal energy at 0 K (Hartree): -437.838591
Internal energy at 298.15 K (Hartree): -437.830572
Enthalpy at 298.15 K (Hartree): -437.829628
Free energy at 298.15 K (Hartree): -437.871267
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1595.7735847611
Atomization energy at 298.15 K (kcal/mol): -1604.9621990481
Atomization enthalpy at 298.15 K (kcal/mol): -1613.852119051
Atomization free energy at 298.15 K (kcal/mol): -1486.5154827351