Molecule SMILES: OC1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.67819, 1.66864, 1.39319
Dipole moment mu (Debye): 3.2303
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 898.1231
Zero-point vibrational energy (Hartree): 0.1185
Internal energy at 0 K (Hartree): -399.795286
Internal energy at 298.15 K (Hartree): -399.787557
Enthalpy at 298.15 K (Hartree): -399.786612
Free energy at 298.15 K (Hartree): -399.827435
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1472.447358464
Atomization energy at 298.15 K (kcal/mol): -1480.928770108
Atomization enthalpy at 298.15 K (kcal/mol): -1489.225694106
Atomization free energy at 298.15 K (kcal/mol): -1371.9856776