Molecule SMILES: CCC1(C)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.2612, 1.4767, 1.3202
Dipole moment mu (Debye): 3.5299
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1115.7092
Zero-point vibrational energy (Hartree): 0.169651
Internal energy at 0 K (Hartree): -403.12418
Internal energy at 298.15 K (Hartree): -403.114989
Enthalpy at 298.15 K (Hartree): -403.114045
Free energy at 298.15 K (Hartree): -403.157827
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -1910.9738654971
Atomization energy at 298.15 K (kcal/mol): -1922.981877721
Atomization enthalpy at 298.15 K (kcal/mol): -1934.243781744
Atomization free energy at 298.15 K (kcal/mol): -1775.8391748381