Molecule SMILES: NC(=O)C1C2CCN12
Rotational constants A, B, C (GHz): 4.30437, 1.70215, 1.48757
Dipole moment mu (Debye): 2.4274
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 873.6059
Zero-point vibrational energy (Hartree): 0.131827
Internal energy at 0 K (Hartree): -379.902027
Internal energy at 298.15 K (Hartree): -379.894661
Enthalpy at 298.15 K (Hartree): -379.893716
Free energy at 298.15 K (Hartree): -379.933902
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1527.157358138
Atomization energy at 298.15 K (kcal/mol): -1536.755108293
Atomization enthalpy at 298.15 K (kcal/mol): -1545.645028296
Atomization free energy at 298.15 K (kcal/mol): -1419.786175675