Molecule SMILES: CCc1c(nno1)N
Rotational constants A, B, C (GHz): 3.25628, 1.82668, 1.26608
Dipole moment mu (Debye): 4.0091
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 950.3588
Zero-point vibrational energy (Hartree): 0.118612
Internal energy at 0 K (Hartree): -395.964963
Internal energy at 298.15 K (Hartree): -395.956906
Enthalpy at 298.15 K (Hartree): -395.955961
Free energy at 298.15 K (Hartree): -395.998228
Heat capacity at 298.15 K (cal/mol K): 28.18
Atomization energy at 0 K (kcal/mol): -1418.046093218
Atomization energy at 298.15 K (kcal/mol): -1426.321054401
Atomization enthalpy at 298.15 K (kcal/mol): -1434.617978399
Atomization free energy at 298.15 K (kcal/mol): -1317.924522232