Molecule SMILES: CCC1(NC1C)C1CO1
Rotational constants A, B, C (GHz): 1.87117, 1.46723, 1.02028
Dipole moment mu (Debye): 1.7079
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1299.2611
Zero-point vibrational energy (Hartree): 0.192743
Internal energy at 0 K (Hartree): -404.303888
Internal energy at 298.15 K (Hartree): -404.293838
Enthalpy at 298.15 K (Hartree): -404.292894
Free energy at 298.15 K (Hartree): -404.339397
Heat capacity at 298.15 K (cal/mol K): 36.787
Atomization energy at 0 K (kcal/mol): -2023.399632955
Atomization energy at 298.15 K (kcal/mol): -2036.6457204361
Atomization enthalpy at 298.15 K (kcal/mol): -2049.093616469
Atomization free energy at 298.15 K (kcal/mol): -1876.0624022821