Molecule SMILES: CCC1CC2(O)CN1C2
Rotational constants A, B, C (GHz): 3.78855, 1.0953, 1.01717
Dipole moment mu (Debye): 0.7648
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1276.9024
Zero-point vibrational energy (Hartree): 0.195541
Internal energy at 0 K (Hartree): -404.319284
Internal energy at 298.15 K (Hartree): -404.310726
Enthalpy at 298.15 K (Hartree): -404.309782
Free energy at 298.15 K (Hartree): -404.352142
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -2033.060761519
Atomization energy at 298.15 K (kcal/mol): -2047.2430924281
Atomization enthalpy at 298.15 K (kcal/mol): -2059.690988461
Atomization free energy at 298.15 K (kcal/mol): -1884.0600044871