Molecule SMILES: CN1CC11C2NC1C2=O
Rotational constants A, B, C (GHz): 3.78218, 1.2636, 1.13237
Dipole moment mu (Debye): 1.7472
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1101.9618
Zero-point vibrational energy (Hartree): 0.135513
Internal energy at 0 K (Hartree): -417.903554
Internal energy at 298.15 K (Hartree): -417.895695
Enthalpy at 298.15 K (Hartree): -417.894751
Free energy at 298.15 K (Hartree): -417.935864
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1624.267513433
Atomization energy at 298.15 K (kcal/mol): -1634.445081904
Atomization enthalpy at 298.15 K (kcal/mol): -1643.927997912
Atomization free energy at 298.15 K (kcal/mol): -1508.04217898