Molecule SMILES: CCCc1nc(on1)N
Rotational constants A, B, C (GHz): 4.76703, 0.81576, 0.72999
Dipole moment mu (Debye): 2.6741
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1569.9291
Zero-point vibrational energy (Hartree): 0.148202
Internal energy at 0 K (Hartree): -435.291551
Internal energy at 298.15 K (Hartree): -435.282538
Enthalpy at 298.15 K (Hartree): -435.281593
Free energy at 298.15 K (Hartree): -435.326002
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1718.7923316481
Atomization energy at 298.15 K (kcal/mol): -1729.133679968
Atomization enthalpy at 298.15 K (kcal/mol): -1739.208964472
Atomization free energy at 298.15 K (kcal/mol): -1596.9169061591