Molecule SMILES: CCc1ncco1
Rotational constants A, B, C (GHz): 6.93387, 2.00405, 1.70772
Dipole moment mu (Debye): 1.3811
Isotropic polarizability alpha (Bohr^3): 58.79
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 743.444
Zero-point vibrational energy (Hartree): 0.114793
Internal energy at 0 K (Hartree): -324.618078
Internal energy at 298.15 K (Hartree): -324.61163
Enthalpy at 298.15 K (Hartree): -324.610686
Free energy at 298.15 K (Hartree): -324.649035
Heat capacity at 298.15 K (cal/mol K): 22.922
Atomization energy at 0 K (kcal/mol): -1401.771647303
Atomization energy at 298.15 K (kcal/mol): -1410.168345232
Atomization enthalpy at 298.15 K (kcal/mol): -1417.873528243
Atomization free energy at 298.15 K (kcal/mol): -1309.9451177881