Molecule SMILES: O=C1NCC2NC2CO1
Rotational constants A, B, C (GHz): 3.40346, 1.39435, 1.08266
Dipole moment mu (Debye): 4.8442
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1081.8662
Zero-point vibrational energy (Hartree): 0.139282
Internal energy at 0 K (Hartree): -455.151624
Internal energy at 298.15 K (Hartree): -455.144101
Enthalpy at 298.15 K (Hartree): -455.143157
Free energy at 298.15 K (Hartree): -455.183885
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1643.2578183
Atomization energy at 298.15 K (kcal/mol): -1653.645602286
Atomization enthalpy at 298.15 K (kcal/mol): -1663.128518294
Atomization free energy at 298.15 K (kcal/mol): -1526.745712234