Molecule SMILES: C1CN1C(=O)N2CC2
Rotational constants A, B, C (GHz): 4.36266, 1.5939, 1.26716
Dipole moment mu (Debye): 2.7764
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 960.516
Zero-point vibrational energy (Hartree): 0.130864
Internal energy at 0 K (Hartree): -379.892956
Internal energy at 298.15 K (Hartree): -379.885325
Enthalpy at 298.15 K (Hartree): -379.884381
Free energy at 298.15 K (Hartree): -379.925525
Heat capacity at 298.15 K (cal/mol K): 27.2
Atomization energy at 0 K (kcal/mol): -1521.4652239991
Atomization energy at 298.15 K (kcal/mol): -1530.8966842691
Atomization enthalpy at 298.15 K (kcal/mol): -1539.787231781
Atomization free energy at 298.15 K (kcal/mol): -1414.529532782