Molecule SMILES: O=C1NC=C2CCC2N1
Rotational constants A, B, C (GHz): 3.84386, 1.3606, 1.05356
Dipole moment mu (Debye): 3.3665
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1104.2468
Zero-point vibrational energy (Hartree): 0.139316
Internal energy at 0 K (Hartree): -418.043982
Internal energy at 298.15 K (Hartree): -418.036629
Enthalpy at 298.15 K (Hartree): -418.035685
Free energy at 298.15 K (Hartree): -418.075756
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1712.3873472851
Atomization energy at 298.15 K (kcal/mol): -1722.8824353101
Atomization enthalpy at 298.15 K (kcal/mol): -1732.365351318
Atomization free energy at 298.15 K (kcal/mol): -1595.825668008