Molecule SMILES: CC1CCNC1=O
Rotational constants A, B, C (GHz): 3.58744, 2.99509, 1.74506
Dipole moment mu (Debye): 3.654
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 729.3758
Zero-point vibrational energy (Hartree): 0.138754
Internal energy at 0 K (Hartree): -325.833945
Internal energy at 298.15 K (Hartree): -325.827092
Enthalpy at 298.15 K (Hartree): -325.826148
Free energy at 298.15 K (Hartree): -325.864649
Heat capacity at 298.15 K (cal/mol K): 25.373
Atomization energy at 0 K (kcal/mol): -1536.8875126921
Atomization energy at 298.15 K (kcal/mol): -1546.807174964
Atomization enthalpy at 298.15 K (kcal/mol): -1555.698349985
Atomization free energy at 298.15 K (kcal/mol): -1431.531261628