Molecule SMILES: COC(=O)n1cnnc1
Rotational constants A, B, C (GHz): 4.74937, 1.11347, 0.90718
Dipole moment mu (Debye): 5.4904
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1202.3778
Zero-point vibrational energy (Hartree): 0.101841
Internal energy at 0 K (Hartree): -470.046719
Internal energy at 298.15 K (Hartree): -470.038805
Enthalpy at 298.15 K (Hartree): -470.037861
Free energy at 298.15 K (Hartree): -470.080091
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1429.167435225
Atomization energy at 298.15 K (kcal/mol): -1436.643577451
Atomization enthalpy at 298.15 K (kcal/mol): -1444.3475054441
Atomization free energy at 298.15 K (kcal/mol): -1333.100827397