Molecule SMILES: CCC1NC(=O)NC1C
Rotational constants A, B, C (GHz): 2.42404, 1.26869, 0.92482
Dipole moment mu (Debye): 4.2003
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1324.5308
Zero-point vibrational energy (Hartree): 0.184223
Internal energy at 0 K (Hartree): -420.471787
Internal energy at 298.15 K (Hartree): -420.462577
Enthalpy at 298.15 K (Hartree): -420.461633
Free energy at 298.15 K (Hartree): -420.505607
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1980.153595202
Atomization energy at 298.15 K (kcal/mol): -1993.03760999
Atomization enthalpy at 298.15 K (kcal/mol): -2004.892510018
Atomization free energy at 298.15 K (kcal/mol): -1838.133875795