Molecule SMILES: c1c2c(no1)CNC2
Rotational constants A, B, C (GHz): 4.90069, 2.00668, 1.4681
Dipole moment mu (Debye): 2.8012
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 799.282
Zero-point vibrational energy (Hartree): 0.110982
Internal energy at 0 K (Hartree): -378.699594
Internal energy at 298.15 K (Hartree): -378.693711
Enthalpy at 298.15 K (Hartree): -378.692767
Free energy at 298.15 K (Hartree): -378.729615
Heat capacity at 298.15 K (cal/mol K): 22.688
Atomization energy at 0 K (kcal/mol): -1400.471448655
Atomization energy at 298.15 K (kcal/mol): -1409.222689169
Atomization enthalpy at 298.15 K (kcal/mol): -1416.927244671
Atomization free energy at 298.15 K (kcal/mol): -1305.307826278