Molecule SMILES: CCC1NC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.04109, 1.10325, 0.90993
Dipole moment mu (Debye): 2.443
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1357.6112
Zero-point vibrational energy (Hartree): 0.16989
Internal energy at 0 K (Hartree): -403.135601
Internal energy at 298.15 K (Hartree): -403.126363
Enthalpy at 298.15 K (Hartree): -403.125418
Free energy at 298.15 K (Hartree): -403.170056
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1918.140645786
Atomization energy at 298.15 K (kcal/mol): -1930.1191650871
Atomization enthalpy at 298.15 K (kcal/mol): -1941.380441601
Atomization free energy at 298.15 K (kcal/mol): -1783.512982399