Molecule SMILES: O=C1CCC2NC2C1
Rotational constants A, B, C (GHz): 3.98081, 1.79304, 1.35371
Dipole moment mu (Debye): 3.2947
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 900.6
Zero-point vibrational energy (Hartree): 0.144175
Internal energy at 0 K (Hartree): -363.86914
Internal energy at 298.15 K (Hartree): -363.862273
Enthalpy at 298.15 K (Hartree): -363.861329
Free energy at 298.15 K (Hartree): -363.900502
Heat capacity at 298.15 K (cal/mol K): 26.794
Atomization energy at 0 K (kcal/mol): -1655.1246409991
Atomization energy at 298.15 K (kcal/mol): -1665.9246983981
Atomization enthalpy at 298.15 K (kcal/mol): -1675.408241915
Atomization free energy at 298.15 K (kcal/mol): -1541.054172452