Molecule SMILES: CCC1(O)C2NC2C1O
Rotational constants A, B, C (GHz): 2.34699, 1.50347, 1.27925
Dipole moment mu (Debye): 1.3449
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1101.22
Zero-point vibrational energy (Hartree): 0.170109
Internal energy at 0 K (Hartree): -440.236977
Internal energy at 298.15 K (Hartree): -440.2279
Enthalpy at 298.15 K (Hartree): -440.226955
Free energy at 298.15 K (Hartree): -440.270249
Heat capacity at 298.15 K (cal/mol K): 35.347
Atomization energy at 0 K (kcal/mol): -1845.0791454071
Atomization energy at 298.15 K (kcal/mol): -1857.158066148
Atomization enthalpy at 298.15 K (kcal/mol): -1868.419342662
Atomization free energy at 298.15 K (kcal/mol): -1709.453115201