Molecule SMILES: O=C1NC2CN3CC12C3
Rotational constants A, B, C (GHz): 3.60693, 1.54114, 1.31591
Dipole moment mu (Debye): 2.6852
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 967.6133
Zero-point vibrational energy (Hartree): 0.139517
Internal energy at 0 K (Hartree): -417.944187
Internal energy at 298.15 K (Hartree): -417.937679
Enthalpy at 298.15 K (Hartree): -417.936735
Free energy at 298.15 K (Hartree): -417.974882
Heat capacity at 298.15 K (cal/mol K): 26.953
Atomization energy at 0 K (kcal/mol): -1649.76508663
Atomization energy at 298.15 K (kcal/mol): -1660.79041976
Atomization enthalpy at 298.15 K (kcal/mol): -1670.273335768
Atomization free energy at 298.15 K (kcal/mol): -1532.526325142