Molecule SMILES: Cc1cn[nH]c1C2CC2
Rotational constants A, B, C (GHz): 2.86118, 1.31001, 0.9734
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1243.2544
Zero-point vibrational energy (Hartree): 0.160909
Internal energy at 0 K (Hartree): -382.086199
Internal energy at 298.15 K (Hartree): -382.077458
Enthalpy at 298.15 K (Hartree): -382.076514
Free energy at 298.15 K (Hartree): -382.12123
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1875.212127587
Atomization energy at 298.15 K (kcal/mol): -1886.613966117
Atomization enthalpy at 298.15 K (kcal/mol): -1897.282874135
Atomization free energy at 298.15 K (kcal/mol): -1747.5793070231