Molecule SMILES: CCC1NCC=CC1=O
Rotational constants A, B, C (GHz): 2.48369, 1.39695, 0.93204
Dipole moment mu (Debye): 3.6291
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1276.2331
Zero-point vibrational energy (Hartree): 0.171765
Internal energy at 0 K (Hartree): -403.176002
Internal energy at 298.15 K (Hartree): -403.167184
Enthalpy at 298.15 K (Hartree): -403.16624
Free energy at 298.15 K (Hartree): -403.209786
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -1943.492636895
Atomization energy at 298.15 K (kcal/mol): -1955.7347099761
Atomization enthalpy at 298.15 K (kcal/mol): -1966.996613999
Atomization free energy at 298.15 K (kcal/mol): -1808.443914969