Molecule SMILES: O=C1NC2CC12C1CN1
Rotational constants A, B, C (GHz): 2.74731, 1.53019, 1.20132
Dipole moment mu (Debye): 3.5988
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1054.7425
Zero-point vibrational energy (Hartree): 0.137327
Internal energy at 0 K (Hartree): -417.968105
Internal energy at 298.15 K (Hartree): -417.960376
Enthalpy at 298.15 K (Hartree): -417.959432
Free energy at 298.15 K (Hartree): -418.000797
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1664.773846892
Atomization energy at 298.15 K (kcal/mol): -1675.032991533
Atomization enthalpy at 298.15 K (kcal/mol): -1684.515907541
Atomization free energy at 298.15 K (kcal/mol): -1548.788220877