Molecule SMILES: Cc1ncnn1C2CC2
Rotational constants A, B, C (GHz): 3.05733, 1.4004, 1.04687
Dipole moment mu (Debye): 3.2351
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1159.4911
Zero-point vibrational energy (Hartree): 0.149491
Internal energy at 0 K (Hartree): -398.148527
Internal energy at 298.15 K (Hartree): -398.14036
Enthalpy at 298.15 K (Hartree): -398.139416
Free energy at 298.15 K (Hartree): -398.182116
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -1765.719337195
Atomization energy at 298.15 K (kcal/mol): -1776.592185638
Atomization enthalpy at 298.15 K (kcal/mol): -1786.668097651
Atomization free energy at 298.15 K (kcal/mol): -1643.55902262