Molecule SMILES: O=CC1=NCC2CN12
Rotational constants A, B, C (GHz): 4.42949, 1.82203, 1.40561
Dipole moment mu (Debye): 3.47
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 848.6
Zero-point vibrational energy (Hartree): 0.108288
Internal energy at 0 K (Hartree): -378.706656
Internal energy at 298.15 K (Hartree): -378.700132
Enthalpy at 298.15 K (Hartree): -378.699188
Free energy at 298.15 K (Hartree): -378.737565
Heat capacity at 298.15 K (cal/mol K): 24.096
Atomization energy at 0 K (kcal/mol): -1404.902917213
Atomization energy at 298.15 K (kcal/mol): -1413.2519244581
Atomization enthalpy at 298.15 K (kcal/mol): -1420.95647996
Atomization free energy at 298.15 K (kcal/mol): -1310.2965228281