Molecule SMILES: O=CC1NC2=NCCC12
Rotational constants A, B, C (GHz): 3.3093, 1.28311, 1.0836
Dipole moment mu (Debye): 1.0036
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1119.0419
Zero-point vibrational energy (Hartree): 0.13731
Internal energy at 0 K (Hartree): -417.988854
Internal energy at 298.15 K (Hartree): -417.981217
Enthalpy at 298.15 K (Hartree): -417.980272
Free energy at 298.15 K (Hartree): -418.021493
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1677.794031133
Atomization energy at 298.15 K (kcal/mol): -1688.110906602
Atomization enthalpy at 298.15 K (kcal/mol): -1697.593195101
Atomization free energy at 298.15 K (kcal/mol): -1561.775147141