Molecule SMILES: CCC12NC1C1CC21O
Rotational constants A, B, C (GHz): 2.43668, 1.66204, 1.20828
Dipole moment mu (Debye): 1.0679
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1098.8596
Zero-point vibrational energy (Hartree): 0.169913
Internal energy at 0 K (Hartree): -403.06114
Internal energy at 298.15 K (Hartree): -403.052457
Enthalpy at 298.15 K (Hartree): -403.051512
Free energy at 298.15 K (Hartree): -403.094001
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1871.4156981371
Atomization energy at 298.15 K (kcal/mol): -1883.7424849331
Atomization enthalpy at 298.15 K (kcal/mol): -1895.003761447
Atomization free energy at 298.15 K (kcal/mol): -1735.787785404