Molecule SMILES: COC(=O)C1=CNCC1
Rotational constants A, B, C (GHz): 4.17852, 0.9918, 0.81614
Dipole moment mu (Debye): 3.1291
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1390.9436
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -439.131437
Internal energy at 298.15 K (Hartree): -439.122515
Enthalpy at 298.15 K (Hartree): -439.121571
Free energy at 298.15 K (Hartree): -439.165663
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1779.1944654611
Atomization energy at 298.15 K (kcal/mol): -1789.5935446091
Atomization enthalpy at 298.15 K (kcal/mol): -1799.6694566221
Atomization free energy at 298.15 K (kcal/mol): -1657.538040613