Molecule SMILES: O=C1CNC2C3CN1C23
Rotational constants A, B, C (GHz): 2.89343, 1.99441, 1.44084
Dipole moment mu (Debye): 4.3574
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 904.5611
Zero-point vibrational energy (Hartree): 0.139038
Internal energy at 0 K (Hartree): -417.971949
Internal energy at 298.15 K (Hartree): -417.965236
Enthalpy at 298.15 K (Hartree): -417.964292
Free energy at 298.15 K (Hartree): -418.002917
Heat capacity at 298.15 K (cal/mol K): 27.312
Atomization energy at 0 K (kcal/mol): -1667.185991488
Atomization energy at 298.15 K (kcal/mol): -1678.082685273
Atomization enthalpy at 298.15 K (kcal/mol): -1687.565601281
Atomization free energy at 298.15 K (kcal/mol): -1550.1185399571