Molecule SMILES: CCC1C2OC(=O)C12N
Rotational constants A, B, C (GHz): 2.55432, 1.277, 1.07386
Dipole moment mu (Debye): 3.2984
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1205.8605
Zero-point vibrational energy (Hartree): 0.146984
Internal energy at 0 K (Hartree): -439.07993
Internal energy at 298.15 K (Hartree): -439.071019
Enthalpy at 298.15 K (Hartree): -439.070074
Free energy at 298.15 K (Hartree): -439.113757
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1746.8733593981
Atomization energy at 298.15 K (kcal/mol): -1757.279341145
Atomization enthalpy at 298.15 K (kcal/mol): -1767.354625649
Atomization free energy at 298.15 K (kcal/mol): -1624.9665584591