Molecule SMILES: N=C1CCC(O1)C1CN1
Rotational constants A, B, C (GHz): 2.8509, 1.35539, 1.14174
Dipole moment mu (Debye): 2.7348
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1134.6983
Zero-point vibrational energy (Hartree): 0.161625
Internal energy at 0 K (Hartree): -419.202744
Internal energy at 298.15 K (Hartree): -419.19464
Enthalpy at 298.15 K (Hartree): -419.193696
Free energy at 298.15 K (Hartree): -419.236173
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1811.669311229
Atomization energy at 298.15 K (kcal/mol): -1823.470245483
Atomization enthalpy at 298.15 K (kcal/mol): -1834.139153501
Atomization free energy at 298.15 K (kcal/mol): -1682.775197575