Molecule SMILES: CCC1NC11CCC1=O
Rotational constants A, B, C (GHz): 3.35655, 0.99749, 0.87642
Dipole moment mu (Debye): 2.1067
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1402.8961
Zero-point vibrational energy (Hartree): 0.17004
Internal energy at 0 K (Hartree): -403.14138
Internal energy at 298.15 K (Hartree): -403.132148
Enthalpy at 298.15 K (Hartree): -403.131204
Free energy at 298.15 K (Hartree): -403.1759
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1921.7670202971
Atomization energy at 298.15 K (kcal/mol): -1933.749304652
Atomization enthalpy at 298.15 K (kcal/mol): -1945.011208675
Atomization free energy at 298.15 K (kcal/mol): -1787.1801449951