Molecule SMILES: O=C1OC2C3CC2C1N3
Rotational constants A, B, C (GHz): 3.8821, 1.64565, 1.52098
Dipole moment mu (Debye): 3.8068
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 881.5105
Zero-point vibrational energy (Hartree): 0.128668
Internal energy at 0 K (Hartree): -437.898644
Internal energy at 298.15 K (Hartree): -437.892765
Enthalpy at 298.15 K (Hartree): -437.891821
Free energy at 298.15 K (Hartree): -437.928773
Heat capacity at 298.15 K (cal/mol K): 24.729
Atomization energy at 0 K (kcal/mol): -1633.4573827381
Atomization energy at 298.15 K (kcal/mol): -1643.988866285
Atomization enthalpy at 298.15 K (kcal/mol): -1652.878786288
Atomization free energy at 298.15 K (kcal/mol): -1522.601015289