Molecule SMILES: CCCC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.16703, 0.93648, 0.85587
Dipole moment mu (Debye): 3.8442
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1446.1002
Zero-point vibrational energy (Hartree): 0.171018
Internal energy at 0 K (Hartree): -403.147876
Internal energy at 298.15 K (Hartree): -403.138971
Enthalpy at 298.15 K (Hartree): -403.138027
Free energy at 298.15 K (Hartree): -403.182278
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1925.843318761
Atomization energy at 298.15 K (kcal/mol): -1938.0307985591
Atomization enthalpy at 298.15 K (kcal/mol): -1949.292702582
Atomization free energy at 298.15 K (kcal/mol): -1791.1823973971