Molecule SMILES: O=CC1=NC2CCC2N1
Rotational constants A, B, C (GHz): 4.06247, 1.17837, 1.05261
Dipole moment mu (Debye): 2.6465
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1149.4834
Zero-point vibrational energy (Hartree): 0.137565
Internal energy at 0 K (Hartree): -418.01832
Internal energy at 298.15 K (Hartree): -418.010688
Enthalpy at 298.15 K (Hartree): -418.009744
Free energy at 298.15 K (Hartree): -418.050937
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1696.2842113271
Atomization energy at 298.15 K (kcal/mol): -1706.6042243411
Atomization enthalpy at 298.15 K (kcal/mol): -1716.087140349
Atomization free energy at 298.15 K (kcal/mol): -1580.251522137