Molecule SMILES: N=C1NC(=O)C2CCN12
Rotational constants A, B, C (GHz): 2.44471, 1.92834, 1.17589
Dipole moment mu (Debye): 1.1151
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1008.7268
Zero-point vibrational energy (Hartree): 0.127546
Internal energy at 0 K (Hartree): -434.101074
Internal energy at 298.15 K (Hartree): -434.093906
Enthalpy at 298.15 K (Hartree): -434.092962
Free energy at 298.15 K (Hartree): -434.132936
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1599.608919769
Atomization energy at 298.15 K (kcal/mol): -1609.330916706
Atomization enthalpy at 298.15 K (kcal/mol): -1618.220836709
Atomization free energy at 298.15 K (kcal/mol): -1489.479835251