Molecule SMILES: CN1C(CO)C1C1CC1
Rotational constants A, B, C (GHz): 2.90975, 0.99049, 0.86336
Dipole moment mu (Debye): 1.4147
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1438.6847
Zero-point vibrational energy (Hartree): 0.193193
Internal energy at 0 K (Hartree): -404.288704
Internal energy at 298.15 K (Hartree): -404.278686
Enthalpy at 298.15 K (Hartree): -404.277742
Free energy at 298.15 K (Hartree): -404.324138
Heat capacity at 298.15 K (cal/mol K): 36.759
Atomization energy at 0 K (kcal/mol): -2013.871536299
Atomization energy at 298.15 K (kcal/mol): -2027.137704068
Atomization enthalpy at 298.15 K (kcal/mol): -2039.585600101
Atomization free energy at 298.15 K (kcal/mol): -1866.487242451