Molecule SMILES: O=C1CC2C3NC3C2C1
Rotational constants A, B, C (GHz): 3.15509, 1.50785, 1.4452
Dipole moment mu (Debye): 4.374
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 974.6224
Zero-point vibrational energy (Hartree): 0.149568
Internal energy at 0 K (Hartree): -401.933606
Internal energy at 298.15 K (Hartree): -401.926577
Enthalpy at 298.15 K (Hartree): -401.925633
Free energy at 298.15 K (Hartree): -401.965207
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1791.729585245
Atomization energy at 298.15 K (kcal/mol): -1803.3171664391
Atomization enthalpy at 298.15 K (kcal/mol): -1813.393078452
Atomization free energy at 298.15 K (kcal/mol): -1668.681972944