Molecule SMILES: O=CNC1=NCC2CC12
Rotational constants A, B, C (GHz): 4.16883, 1.10759, 0.93269
Dipole moment mu (Debye): 5.2588
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1234.8855
Zero-point vibrational energy (Hartree): 0.13776
Internal energy at 0 K (Hartree): -418.031041
Internal energy at 298.15 K (Hartree): -418.023265
Enthalpy at 298.15 K (Hartree): -418.022321
Free energy at 298.15 K (Hartree): -418.063998
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1704.266753316
Atomization energy at 298.15 K (kcal/mol): -1714.496405034
Atomization enthalpy at 298.15 K (kcal/mol): -1723.979321042
Atomization free energy at 298.15 K (kcal/mol): -1588.447417186