Molecule SMILES: CCC1(O)C2NC2C1C
Rotational constants A, B, C (GHz): 2.24456, 1.38769, 1.28516
Dipole moment mu (Debye): 0.7121
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1174.2224
Zero-point vibrational energy (Hartree): 0.192842
Internal energy at 0 K (Hartree): -404.307832
Internal energy at 298.15 K (Hartree): -404.298167
Enthalpy at 298.15 K (Hartree): -404.297223
Free energy at 298.15 K (Hartree): -404.341685
Heat capacity at 298.15 K (cal/mol K): 37.235
Atomization energy at 0 K (kcal/mol): -2025.8745284511
Atomization energy at 298.15 K (kcal/mol): -2039.362206897
Atomization enthalpy at 298.15 K (kcal/mol): -2051.81010293
Atomization free energy at 298.15 K (kcal/mol): -1877.498142874