Molecule SMILES: CCC1N2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.34388, 1.3423, 1.13852
Dipole moment mu (Debye): 2.5243
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1226.7165
Zero-point vibrational energy (Hartree): 0.192477
Internal energy at 0 K (Hartree): -404.305131
Internal energy at 298.15 K (Hartree): -404.295444
Enthalpy at 298.15 K (Hartree): -404.294499
Free energy at 298.15 K (Hartree): -404.339144
Heat capacity at 298.15 K (cal/mol K): 37.174
Atomization energy at 0 K (kcal/mol): -2024.1796266421
Atomization energy at 298.15 K (kcal/mol): -2037.65349989
Atomization enthalpy at 298.15 K (kcal/mol): -2050.100768414
Atomization free energy at 298.15 K (kcal/mol): -1875.903642505