Molecule SMILES: O=C1NC2(CC2)C2NC12
Rotational constants A, B, C (GHz): 3.0685, 1.51266, 1.17096
Dipole moment mu (Debye): 4.238
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1053.4995
Zero-point vibrational energy (Hartree): 0.137666
Internal energy at 0 K (Hartree): -418.002386
Internal energy at 298.15 K (Hartree): -417.994967
Enthalpy at 298.15 K (Hartree): -417.994022
Free energy at 298.15 K (Hartree): -418.034189
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1686.285482921
Atomization energy at 298.15 K (kcal/mol): -1696.739155352
Atomization enthalpy at 298.15 K (kcal/mol): -1706.221443851
Atomization free energy at 298.15 K (kcal/mol): -1569.742001405