Molecule SMILES: CCC12NC1C1(O)CC21
Rotational constants A, B, C (GHz): 2.74085, 1.30933, 1.14611
Dipole moment mu (Debye): 1.0825
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1178.2617
Zero-point vibrational energy (Hartree): 0.169674
Internal energy at 0 K (Hartree): -403.060928
Internal energy at 298.15 K (Hartree): -403.052161
Enthalpy at 298.15 K (Hartree): -403.051217
Free energy at 298.15 K (Hartree): -403.094075
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1871.282666229
Atomization energy at 298.15 K (kcal/mol): -1883.5567422691
Atomization enthalpy at 298.15 K (kcal/mol): -1894.818646292
Atomization free energy at 298.15 K (kcal/mol): -1735.83422107